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=CC1=C(CN=CNC=N)SN=C1 | C=Cc1cnsc1CN=CNC=N | false | CCCCCCC1CCCC1CC | c1cnsc1 | 194.263 | 56.3204 | 1.51107 | 4 | 2 | 23 | 61.13 |
CC1CC(CN2CC2)C=CS1(=O)=O | CC1CC(CN2CC2)C=CS1(=O)=O | true | CC1CC(CC2CC2)CCC1(C)C | O=S1(=O)C=CC(CN2CC2)CC1 | 201.291 | 52.0688 | 0.6389 | 3 | 0 | 28 | 37.15 |
NC(=S)N1NC=CC1=NC=CC#N | N#CC=CN=c1cc[nH]n1C(N)=S | false | CCCCCC1CCCC1C(C)C | N=c1cc[nH][nH]1 | 193.235 | 51.2821 | -0.15412 | 4 | 2 | 20 | 82.89 |
CCCC(C=C)=NN1C=NSC1=O | C=CC(CCC)=Nn1cnsc1=O | false | CCCC(CC)CC1CCCC1C | O=c1[nH]cns1 | 197.263 | 54.312 | 1.495 | 5 | 0 | 24 | 47.25 |
CC1=CCOC2=CNC(CC1)=C2Cl | CC1=CCOc2c[nH]c(c2Cl)CC1 | false | CC1CCCC2CCC(CC1)C2C | C1=CCOc2c[nH]c(c2)CC1 | 197.665 | 53.3757 | 2.9394 | 1 | 1 | 25 | 25.02 |
NC(C(O)C=CS(O)(=O)=O)C(N)=N | N=C(N)C(N)C(O)C=CS(=O)(=O)O | false | CC(C)C(C)C(C)CCC(C)(C)C | 209.227 | 46.5849 | -1.98793 | 5 | 5 | 24 | 150.49 | |
CC#CC1NC1C(=C)S(=O)(=O)C#N | C=C(C1NC1C#CC)S(=O)(=O)C#N | false | CCCC1CC1C(C)C(C)(C)CC | C1CN1 | 196.231 | 47.8345 | -0.24032 | 4 | 1 | 21 | 79.87 |
OC12C3CCC1C=CC2(O)S3(=O)=O | O=S1(=O)C2CCC3C=CC1(O)C32O | false | CC1(C)C2CCC3CCC1(C)C32C | O=S1(=O)C2C=CC3CCC1C32 | 202.231 | 44.4714 | -0.8171 | 4 | 2 | 23 | 74.6 |
O=CCC1=C(CC=C1)C1=NC=NS1 | O=CCC1=C(c2ncns2)CC=C1 | false | CCCC1CCCC1C1CCCC1 | C1=CCC(c2ncns2)=C1 | 192.243 | 51.267 | 1.8406 | 4 | 0 | 21 | 42.85 |
CCNC1=CS(=O)(=O)C(C#N)C1O | CCNC1=CS(=O)(=O)C(C#N)C1O | true | CCCC1CC(C)(C)C(CC)C1C | O=S1(=O)C=CCC1 | 202.235 | 46.0873 | -0.88122 | 5 | 2 | 23 | 90.19 |
OCC1CN1C(=S)N(CC#N)C=O | N#CCN(C=O)C(=S)N1CC1CO | false | CCCC(CC)C(C)C1CC1CC | C1CN1 | 199.235 | 48.5608 | -1.07022 | 4 | 1 | 22 | 67.34 |
CC=C(CO)OCS(=O)(=O)C=CN | CC=C(CO)OCS(=O)(=O)C=CN | true | CCCC(C)(C)CCC(CC)CC | 207.251 | 49.042 | -0.2987 | 5 | 2 | 26 | 89.62 | |
CC(OCC#C)(C=O)C1=CSC=N1 | C#CCOC(C)(C=O)c1cscn1 | false | CCCCC(C)(CC)C1CCCC1 | c1cscn1 | 195.243 | 50.315 | 1.207 | 4 | 0 | 22 | 39.19 |
C=C1C2=CNSC2=NN=CC11CN1 | C=C1C2=CNSC2=NN=CC12CN2 | false | CC1C2CCCC2CCCC12CC2 | C=C1C2=CNSC2=NN=CC12CN2 | 192.247 | 54.6104 | 0.4178 | 5 | 2 | 21 | 58.69 |
COC1C2CCNC2S(=O)(=O)C1=C | C=C1C(OC)C2CCNC2S1(=O)=O | false | CCC1C2CCCC2C(C)(C)C1C | C=C1CC2CCNC2S1(=O)=O | 203.263 | 48.7545 | -0.1209 | 4 | 1 | 26 | 55.4 |
C=CC(C1CCNC1)C1=NSC=C1 | C=CC(c1ccsn1)C1CCNC1 | false | CCC(C1CCCC1)C1CCCC1 | c1cc(CC2CCNC2)ns1 | 194.303 | 56.0287 | 2.0222 | 3 | 1 | 27 | 24.92 |
C=CCC1=CSC2=C1C(C=C2)C#C | C#CC1C=Cc2scc(CC=C)c21 | false | CCCC1CCC2CCC(CC)C12 | C1=Cc2sccc2C1 | 186.279 | 58.828 | 3.2202 | 1 | 0 | 23 | 0 |
NC1=NSC=C1C(=N)N1OCC=C1 | N=C(c1csnc1N)N1C=CCO1 | false | CC1CCCC1C(C)C1CCCC1 | N=C(c1cnsc1)N1C=CCO1 | 196.235 | 50.2861 | 0.81157 | 5 | 2 | 21 | 75.23 |
N=C1CCC2=CSC3=C2N1NC=N3 | N=C1CCc2csc3c2N1NC=N3 | false | CC1CCC2CCC3CCCC1C32 | N=C1CCc2csc3c2N1NC=N3 | 192.247 | 54.1334 | 1.65597 | 4 | 2 | 21 | 51.48 |
CC=CC(O)C1=C(N=CS1)C(C)=O | CC=CC(O)c1scnc1C(C)=O | false | CCCC(C)C1CCCC1C(C)C | c1cscn1 | 197.259 | 51.8923 | 1.9552 | 4 | 1 | 24 | 50.19 |
CS(=O)(=O)C(C=C)C#CS(O)(=O)=O | C=CC(C#CS(=O)(=O)O)S(C)(=O)=O | false | CCC(CCC(C)(C)C)C(C)(C)C | 224.259 | 48.1534 | -0.5657 | 4 | 1 | 21 | 88.51 | |
O=S1(=O)OC2C1C=CC21CCOC1 | O=S1(=O)OC2C1C=CC21CCOC1 | true | CC1(C)CC2C1CCC21CCCC1 | O=S1(=O)OC2C1C=CC21CCOC1 | 202.231 | 44.5898 | 0.0601 | 4 | 0 | 23 | 52.6 |
C=C(C=O)C1CS(=O)(=O)C(=N)NN1 | C=C(C=O)C1CS(=O)(=O)C(=N)NN1 | true | CCC(C)C1CCC(C)C(C)(C)C1 | N=C1NNCCS1(=O)=O | 203.223 | 46.7769 | -1.43253 | 5 | 3 | 22 | 99.12 |
CS(=O)(=O)C1OCOC(=C1)C(N)=N | CS(=O)(=O)C1C=C(C(=N)N)OCO1 | false | CC(C)C1CCCC(C(C)(C)C)C1 | C1=COCOC1 | 206.223 | 45.6659 | -0.81873 | 5 | 2 | 23 | 102.47 |
ClC1=C2C3CC(ON2C=C1)C=NO3 | Clc1ccn2c1C1CC(C=NO1)O2 | false | CC1CCC2CC3CCCC(C3)C12 | C1=NOC2CC1On1cccc12 | 198.609 | 46.745 | 1.3995 | 4 | 0 | 20 | 35.75 |
COS(=O)(=O)N1CC1(CO)CC#C | C#CCC1(CO)CN1S(=O)(=O)OC | false | CCCC1(CC)CC1C(C)(C)CC | C1CN1 | 205.235 | 45.9016 | -1.0524 | 4 | 1 | 24 | 66.61 |
CC1CC2=C(OC1=NN)SC=C2N | CC1Cc2c(N)csc2OC1=NN | false | CCC1CC2CCC(C)C2CC1C | N=C1CCc2ccsc2O1 | 197.263 | 53.8498 | 1.1735 | 5 | 2 | 24 | 73.63 |
CC1C2N(NC3=NSC(C)=C23)C1=O | Cc1snc2c1C1C(C)C(=O)N1N2 | false | CC1CCC2CC3C(C)C(C)C3C12 | O=C1CC2c3csnc3NN12 | 195.247 | 49.2247 | 1.31142 | 4 | 1 | 22 | 45.23 |
CC1=CC(C=O)C2(CCC2)S1(=O)=O | CC1=CC(C=O)C2(CCC2)S1(=O)=O | true | CCC1CC(C)C(C)(C)C12CCC2 | O=S1(=O)C=CCC12CCC2 | 200.259 | 48.8128 | 1.0564 | 3 | 0 | 25 | 51.21 |
C=C1CC2CC1(C2)OC1=NN=CS1 | C=C1CC2CC1(Oc1nncs1)C2 | false | CC1CC2CC1(CC1CCCC1)C2 | C=C1CC2CC1(Oc1nncs1)C2 | 194.259 | 49.749 | 2.0256 | 4 | 0 | 23 | 35.01 |
CC1=NSC=C1N1CC2NC2C1=N | Cc1nscc1N1CC2NC2C1=N | false | CC1CCCC1C1CC2CC2C1C | N=C1C2NC2CN1c1cnsc1 | 194.263 | 52.6354 | 0.58919 | 4 | 2 | 23 | 61.92 |
CCC=CN1SC2=C(S1)N=CC=N2 | CCC=CN1Sc2nccnc2S1 | false | CCCCC1CC2CCCCC2C1 | c1cnc2c(n1)SNS2 | 211.315 | 55.016 | 2.7301 | 5 | 0 | 22 | 29.02 |
CC(C=O)C1C=NNC=CS1(=O)=O | CC(C=O)C1C=NNC=CS1(=O)=O | true | CCC(C)C1CCCCCC1(C)C | O=S1(=O)C=CNN=CC1 | 202.235 | 48.7035 | -0.335 | 5 | 1 | 23 | 75.6 |
CC1=CN(C(N)=S)C2=C(C)CNC12 | CC1=CN(C(N)=S)C2=C(C)CNC12 | true | CC(C)C1CC(C)C2CCC(C)C12 | C1=CC2NCC=C2N1 | 195.291 | 56.8721 | 0.6952 | 2 | 2 | 26 | 41.29 |
CON1C(C=O)C(=C)N=CNC1=S | C=C1N=CNC(=S)N(OC)C1C=O | false | CCC1C(C)CCCC(C)C1CC | C=C1CNC(=S)NC=N1 | 199.235 | 52.0657 | -0.1526 | 4 | 1 | 22 | 53.93 |
COC(=O)N1NCS(=O)(=O)CC1=C | C=C1CS(=O)(=O)CNN1C(=O)OC | false | CCC(C)C1CCC(C)(C)CC1C | C=C1CS(=O)(=O)CNN1 | 206.223 | 45.1735 | -0.541 | 5 | 1 | 23 | 75.71 |
O=C1N=CN=C1C1CS(=O)(=O)C=C1 | O=C1N=CN=C1C1C=CS(=O)(=O)C1 | false | CC1CCCC1C1CCC(C)(C)C1 | O=C1N=CN=C1C1C=CS(=O)(=O)C1 | 198.203 | 47.3508 | -0.4458 | 4 | 0 | 19 | 75.93 |
CC(ON1C=NSC1=N)=C(C)C#N | CC(C#N)=C(C)On1cnsc1=N | false | CCC(C)C(C)CC1CCCC1C | N=c1[nH]cns1 | 196.235 | 46.5257 | 0.67015 | 6 | 1 | 21 | 74.69 |
CCC(=C)CS(=O)(=O)COC(C)C | C=C(CC)CS(=O)(=O)COC(C)C | false | CCC(C)CC(C)(C)CCC(C)C | 206.307 | 54.3058 | 1.7499 | 3 | 0 | 31 | 43.37 | |
C=CCC1CC(CC2=NSN=C2)C1 | C=CCC1CC(Cc2cnsn2)C1 | false | CCCC1CC(CC2CCCC2)C1 | c1nsnc1CC1CCC1 | 194.303 | 54.641 | 2.6829 | 3 | 0 | 27 | 25.78 |
CC12CC(ON1C(N)=S)C(N)C2N | CC12CC(ON1C(N)=S)C(N)C2N | true | CC(C)C1CC2CC1(C)C(C)C2C | C1CC2CC1NO2 | 202.283 | 52.4702 | -1.3372 | 4 | 3 | 27 | 90.53 |
OC12CC(OS1(=O)=O)C=COC=C2 | O=S1(=O)OC2C=COC=CC1(O)C2 | false | CC1(C)CC2CCCCCC1(C)C2 | O=S1(=O)OC2C=COC=CC1C2 | 204.203 | 42.7246 | -0.1487 | 5 | 1 | 21 | 72.83 |
NCC1=C(N)C=NC(C2CO2)=C1Cl | NCc1c(N)cnc(C2CO2)c1Cl | false | CCC1C(C)CCC(C2CC2)C1C | c1ccc(C2CO2)nc1 | 199.641 | 50.2438 | 0.8472 | 4 | 2 | 23 | 77.46 |
CCC1=CC=C2C=C(SN12)C(N)=O | CCc1ccc2cc(C(N)=O)sn12 | false | CCC1CCC2CC(C(C)C)CC12 | c1cc2ccsn2c1 | 194.259 | 53.1699 | 1.6621 | 3 | 1 | 23 | 47.5 |
C=C1CNNS(=O)(=O)C2OCCC12 | C=C1CNNS(=O)(=O)C2OCCC12 | true | CC1CCCC(C)(C)C2CCCC12 | C=C1CNNS(=O)(=O)C2OCCC12 | 204.251 | 47.0452 | -0.6572 | 4 | 2 | 25 | 67.43 |
CC1=CC2=C(SN=C2C(N)=N1)N=O | Cc1cc2c(N=O)snc2c(N)n1 | false | CCC1CCC2C(C)CC(C)CC12 | c1cc2csnc2cn1 | 194.219 | 52.0194 | 1.97982 | 6 | 1 | 19 | 81.23 |
C=CC1OC=C2NC(=S)NNCC12 | C=CC1OC=C2NC(=S)NNCC21 | false | CCC1CCC2CC(C)CCCC12 | S=C1NNCC2COC=C2N1 | 197.263 | 53.5151 | 0.0111 | 3 | 3 | 24 | 45.32 |
O=S1(=O)C2CC1C(C2)N1N=CN=N1 | O=S1(=O)C2CC(n3ncnn3)C1C2 | false | CC1(C)C2CC(C3CCCC3)C1C2 | O=S1(=O)C2CC(n3ncnn3)C1C2 | 200.223 | 42.5838 | -0.8264 | 6 | 0 | 21 | 77.74 |
CN1NCC2(O)CC2S(=O)(=O)C1=O | CN1NCC2(O)CC2S(=O)(=O)C1=O | true | CC1CCC2(C)CC2C(C)(C)C1C | O=C1NNCC2CC2S1(=O)=O | 206.223 | 43.4363 | -1.5254 | 5 | 2 | 23 | 86.71 |
NC1CNCCCN(C(N)=S)C1=O | NC(=S)N1CCCNCC(N)C1=O | false | CC(C)C1CCCCCC(C)C1C | O=C1CCNCCCN1 | 202.283 | 53.9605 | -1.6208 | 4 | 3 | 27 | 84.38 |
CNCC(C=C)C1=CSC(CN)=N1 | C=CC(CNC)c1csc(CN)n1 | false | CCCC(CC)C1CCC(CC)C1 | c1cscn1 | 197.307 | 56.8701 | 1.0908 | 4 | 2 | 28 | 50.94 |
CC=C1C=CC(C)CNC(=S)N1N | CC=C1C=CC(C)CNC(=S)N1N | true | CCC1CCC(C)CCC(C)C1C | C=C1C=CCCNC(=S)N1 | 197.307 | 58.6881 | 1.1463 | 2 | 2 | 28 | 41.29 |
CC#CC1CC(CO1)NS(C)(=O)=O | CC#CC1CC(NS(C)(=O)=O)CO1 | false | CCCC1CCC(CC(C)(C)C)C1 | C1CCOC1 | 203.263 | 49.5745 | -0.2836 | 3 | 1 | 26 | 55.4 |
NC1=C(C=CS1)C1=NC(C=C)=CN1 | C=Cc1c[nH]c(-c2ccsc2N)n1 | false | CCC1CCC(C2CCCC2C)C1 | c1c[nH]c(-c2ccsc2)n1 | 191.259 | 56.4041 | 2.3634 | 3 | 2 | 22 | 54.7 |
CC1(O)CC(C1)C(=O)C1=CSC=C1 | CC1(O)CC(C(=O)c2ccsc2)C1 | false | CC(C1CCCC1)C1CC(C)(C)C1 | O=C(c1ccsc1)C1CCC1 | 196.271 | 51.9973 | 2.0918 | 3 | 1 | 25 | 37.3 |
CNC1CC1NC1CC(O)S1(=O)=O | CNC1CC1NC1CC(O)S1(=O)=O | true | CCC1CC1CC1CC(C)C1(C)C | O=S1(=O)CCC1NC1CC1 | 206.267 | 47.72 | -1.6007 | 5 | 3 | 27 | 78.43 |
CC12CC(NC=NC1)S(=O)(=O)CN2 | CC12CN=CNC(C1)S(=O)(=O)CN2 | false | CC12CCCCC(C1)C(C)(C)CC2 | O=S1(=O)CNC2CN=CNC1C2 | 203.267 | 50.2272 | -0.9317 | 5 | 2 | 26 | 70.56 |
CC1(NCC1N)C1=CC=C(CN)S1 | CC1(c2ccc(CN)s2)NCC1N | false | CCC1CCC(C2(C)CCC2C)C1 | c1csc(C2CCN2)c1 | 197.307 | 55.5405 | 0.3525 | 4 | 3 | 28 | 64.07 |
CC1C2C(C#N)S(=O)(=O)OCC12O | CC1C2C(C#N)S(=O)(=O)OCC12O | true | CCC1C2C(C)C2(C)CCC1(C)C | O=S1(=O)CC2CC2CO1 | 203.219 | 41.8766 | -0.76442 | 5 | 1 | 22 | 87.39 |
C1C=C2N=C1NC1=NC=C(S1)C#C2 | C1#Cc2cnc(s2)NC2=NC1=CC2 | false | C1CC2CCC(C2)CC2CCC1C2 | C1#Cc2cnc(s2)NC2=NC1=CC2 | 187.227 | 52.7497 | 1.6062 | 4 | 1 | 18 | 37.28 |
NN=C1SC=NN1CCC(=C)C#C | C#CC(=C)CCn1ncsc1=NN | false | CCC(C)CCC1CCCC1CC | N=c1[nH]ncs1 | 194.263 | 52.4444 | 0.2985 | 5 | 1 | 23 | 56.2 |
CCC1(CO)CNC(C1)S(O)(=O)=O | CCC1(CO)CNC(S(=O)(=O)O)C1 | false | CCC1(CC)CCC(C(C)(C)C)C1 | C1CCNC1 | 209.267 | 47.7661 | -0.4177 | 4 | 3 | 28 | 86.63 |
CNC1=NSC(=N)N1CC(=C)C#N | C=C(C#N)Cn1c(NC)nsc1=N | false | CCC(C)CC1C(C)CCC1CC | N=c1[nH]cns1 | 195.251 | 50.2584 | 0.54555 | 6 | 2 | 22 | 77.49 |
CN1CC(C=N1)=C(C)NS(N)(=O)=O | CC(NS(N)(=O)=O)=C1C=NN(C)C1 | false | CC1CCC(C(C)CC(C)(C)C)C1 | C=C1C=NNC1 | 204.255 | 50.0649 | -1.0153 | 4 | 2 | 25 | 87.79 |
CC1=NSC(C=CC2OCC2O)=C1 | Cc1cc(C=CC2OCC2O)sn1 | false | CC1CCC(CCC2CCC2C)C1 | C(=CC1CCO1)c1ccns1 | 197.259 | 51.6318 | 1.22442 | 4 | 1 | 24 | 42.35 |
NC(=S)NCCC#CC1=NN=CC1 | NC(=S)NCCC#CC1=NN=CC1 | true | CC(C)CCCCCC1CCCC1 | C1=NN=CC1 | 194.263 | 57.7251 | 0.0436 | 3 | 2 | 23 | 62.77 |
NC(=N)C1CN1C1=CS(=O)(=O)NC1 | N=C(N)C1CN1C1=CS(=O)(=O)NC1 | false | CC(C)C1CC1C1CCC(C)(C)C1 | O=S1(=O)C=C(N2CC2)CN1 | 202.239 | 47.4136 | -1.61903 | 4 | 3 | 23 | 99.05 |
CC(CCNS(=O)(=O)C=C)C(C)=O | C=CS(=O)(=O)NCCC(C)C(C)=O | false | CCC(C)(C)CCCC(C)C(C)C | 205.279 | 51.5815 | 0.6645 | 3 | 1 | 28 | 63.24 | |
S1N=C(C2=CC=NS2)C2=CC=CN12 | c1cc2c(-c3ccns3)nsn2c1 | false | C1CCC(C2CCC3CCCC32)C1 | c1cc2c(-c3ccns3)nsn2c1 | 207.283 | 54.177 | 2.5193 | 5 | 0 | 18 | 30.19 |
CN(CC=C1CCCC1N)C(N)=S | CN(CC=C1CCCC1N)C(N)=S | true | CC(C)C(C)CCC1CCCC1C | C=C1CCCC1 | 199.323 | 59.3248 | 0.5994 | 2 | 2 | 30 | 55.28 |
CCC(C1(C)CC1C#C)S(C)(=O)=O | C#CC1CC1(C)C(CC)S(C)(=O)=O | false | CCC1CC1(C)C(CC)C(C)(C)C | C1CC1 | 200.303 | 53.9698 | 1.469 | 2 | 0 | 29 | 34.14 |
CC1NS(=O)(=O)C1C1COC=CC1 | CC1NS(=O)(=O)C1C1CC=COC1 | false | CC1CC(C)(C)C1C1CCCCC1 | O=S1(=O)NCC1C1CC=COC1 | 203.263 | 48.5045 | 0.2267 | 3 | 1 | 26 | 55.4 |
CCCON=CNNS(=O)(=O)CO | CCCON=CNNS(=O)(=O)CO | true | CCCCCCCCC(C)(C)CC | 211.243 | 47.012 | -1.2699 | 5 | 3 | 26 | 100.02 | |
O=S1(=O)N=CN2OCOC=C2C=N1 | O=S1(=O)N=CC2=COCON2C=N1 | false | CC1(C)CCC2CCCCC2CC1 | O=S1(=O)N=CC2=COCON2C=N1 | 203.179 | 42.8628 | -0.5934 | 5 | 0 | 18 | 80.56 |
OCC=NNCC(=C)C1=NSC=N1 | C=C(CNN=CCO)c1ncsn1 | false | CCCCCCC(C)C1CCCC1 | c1ncsn1 | 198.251 | 52.5235 | 0.119 | 6 | 2 | 23 | 70.4 |
CC1=CC(CNC2=CSN=N2)NC1 | CC1=CC(CNc2csnn2)NC1 | false | CC1CCC(CCC2CCCC2)C1 | C1=CC(CNc2csnn2)NC1 | 196.279 | 53.9464 | 0.8681 | 5 | 2 | 25 | 49.84 |
NN(CCC#CC=C)S(=O)(=O)C=C | C=CC#CCCN(N)S(=O)(=O)C=C | false | CCCCCCC(C)C(C)(C)CC | 200.263 | 52.6002 | 0.2149 | 3 | 1 | 25 | 63.4 | |
CC1=C(SC(OC=CC#N)=N1)C#C | C#Cc1sc(OC=CC#N)nc1C | false | CCCCCC1CC(C)C(CC)C1 | c1cscn1 | 190.227 | 50.167 | 1.8489 | 4 | 0 | 19 | 45.91 |
CCS(=O)(=O)NCC(C)CN1CC1 | CCS(=O)(=O)NCC(C)CN1CC1 | true | CCC(C)(C)CCC(C)CC1CC1 | C1CN1 | 206.311 | 53.0675 | -0.1226 | 3 | 1 | 31 | 49.18 |
CC(=C)CN1CC(=N)N(C=C)C1=S | C=CN1C(=N)CN(CC(=C)C)C1=S | false | CCC1C(C)CC(CC(C)C)C1C | N=C1CNC(=S)N1 | 195.291 | 58.7477 | 1.58577 | 2 | 1 | 26 | 30.33 |
CNC12CC1CCC2NS(C)(=O)=O | CNC12CC1CCC2NS(C)(=O)=O | true | CCC12CC1CCC2CC(C)(C)C | C1CC2CC2C1 | 204.295 | 50.8992 | -0.3239 | 3 | 2 | 29 | 58.2 |
CCN1C(=S)NC(=N)CCN=C1C | CCN1C(=S)NC(=N)CCN=C1C | true | CCC1C(C)CCCC(C)CC1C | N=C1CCN=CNC(=S)N1 | 198.295 | 58.4334 | 0.98217 | 3 | 2 | 27 | 51.48 |
CCC(C=C)C#CC1=CSC(=O)S1 | C=CC(C#Cc1csc(=O)s1)CC | false | CCC(CC)CCC1CCC(C)C1 | O=c1sccs1 | 210.323 | 59.322 | 2.7335 | 3 | 0 | 23 | 17.07 |
OC1=C(SC=C1Cl)C=CNNC=N | N=CNNC=Cc1scc(Cl)c1O | false | CCCCCCC1CCC(C)C1C | c1ccsc1 | 217.681 | 55.0829 | 1.77907 | 4 | 4 | 21 | 68.14 |
CC1=C(Cl)C2=NC3CC3(C=C)N2N1 | C=CC12CC1N=C1C(Cl)=C(C)NN12 | false | CCC12CC1CC1C(C)C(C)CC12 | C1=CC2=NC3CC3N2N1 | 195.653 | 52.2957 | 1.3861 | 3 | 1 | 23 | 27.63 |
CC(C1=CC2C(O)C2C1)S(N)(=O)=O | CC(C1=CC2C(O)C2C1)S(N)(=O)=O | true | CC1C2CC(C(C)C(C)(C)C)CC12 | C1=CC2CC2C1 | 203.263 | 48.256 | -0.3996 | 3 | 2 | 26 | 80.39 |
OC1COC=C1C1C2CNC(=S)N12 | OC1COC=C1C1C2CNC(=S)N21 | false | CC1CCCC1C1C2CCC(C)C21 | S=C1NCC2C(C3=COCC3)N12 | 198.247 | 50.0575 | -0.7977 | 3 | 2 | 23 | 44.5 |
CN(C)N1C2C(C=CS2(=O)=O)C1=O | CN(C)N1C(=O)C2C=CS(=O)(=O)C21 | false | CC(C)C1C(C)C2CCC(C)(C)C21 | O=C1NC2C1C=CS2(=O)=O | 202.235 | 45.8708 | -0.8104 | 4 | 0 | 23 | 57.69 |
CC1=CC(CO)=CC2=C(Cl)C=CN12 | Cc1cc(CO)cc2c(Cl)ccn12 | false | CCC1CC(C)C2CCC(C)C2C1 | c1ccn2cccc2c1 | 195.649 | 53.0668 | 2.39342 | 2 | 1 | 23 | 24.64 |
CC1CC(=NO)C2=C1C(=NS2)C#C | C#Cc1nsc2c1C(C)CC2=NO | false | CCC1CC(C)C2C(CC)CCC12 | N=C1CCc2cnsc21 | 192.243 | 51.4045 | 1.8099 | 4 | 1 | 21 | 45.48 |
CC(C=O)C(C)=CS(=O)(=O)N1CC1 | CC(=CS(=O)(=O)N1CC1)C(C)C=O | false | CCC(C)C(C)CC(C)(C)C1CC1 | C1CN1 | 203.263 | 49.4778 | 0.3706 | 3 | 0 | 26 | 54.22 |
NC12C3NCC4C1OS(=O)(=O)C4C23 | NC12C3NCC4C1OS(=O)(=O)C4C32 | false | CC1(C)CC2C3CCC4C(C31)C24C | O=S1(=O)OC2C3CNC4C2C4C31 | 202.235 | 43.2699 | -1.9875 | 5 | 2 | 23 | 81.42 |
CC1CC2C1C1CC1N(C)S2(=O)=O | CC1CC2C1C1CC1N(C)S2(=O)=O | true | CC1CC2C1C1CC1C(C)C2(C)C | O=S1(=O)NC2CC2C2CCC21 | 201.291 | 49.6368 | 0.6747 | 2 | 0 | 28 | 37.38 |
CCC(=C(C)C(C)=C)S(=O)(=O)C#N | C=C(C)C(C)=C(CC)S(=O)(=O)C#N | false | CCC(C(C)C(C)C)C(C)(C)CC | 199.275 | 52.3378 | 2.14238 | 3 | 0 | 26 | 57.93 | |
CC1CON=COC(C)S(=O)(=O)N1 | CC1CON=COC(C)S(=O)(=O)N1 | true | CC1CCCCCC(C)C(C)(C)C1 | O=S1(=O)COC=NOCCN1 | 208.239 | 46.5085 | -0.3696 | 5 | 1 | 25 | 76.99 |
C1CC2N3N=NSC3=NCCC2=C1 | C1=C2CCN=C3SN=NN3C2CC1 | false | C1CC2CCCC2C2CCCC2C1 | C1=C2CCN=C3SN=NN3C2CC1 | 194.263 | 52.31 | 2.1659 | 5 | 0 | 23 | 40.32 |
CN1C=C2SC1=NC=NC=NC2=O | CN1C=C2SC1=NC=NC=NC2=O | true | CC1CC2CC1CCCCCC2C | O=C1N=CN=CN=C2NC=C1S2 | 194.219 | 52.863 | 0.4592 | 5 | 0 | 19 | 57.39 |
CC#CC1=C(SN=C1)C=CC(O)=O | CC#Cc1cnsc1C=CC(=O)O | false | CCCC1CCCC1CCC(C)C | c1cnsc1 | 193.227 | 51.3358 | 1.6123 | 3 | 1 | 20 | 50.19 |
NC=NC1C(O)C(C2CN2)S1(=O)=O | NC=NC1C(O)C(C2CN2)S1(=O)=O | true | CCCC1C(C)C(C2CC2)C1(C)C | O=S1(=O)CCC1C1CN1 | 205.239 | 46.9727 | -2.5708 | 5 | 3 | 24 | 114.69 |
CN(N=C)S(=O)(=O)C12NC1CC=C2 | C=NN(C)S(=O)(=O)C12C=CCC1N2 | false | CCC(C)C(C)(C)C12CCCC1C2 | C1=CC2NC2C1 | 201.251 | 49.6435 | -0.5084 | 4 | 1 | 24 | 71.68 |
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