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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CCC12OC(CC1C)C(=C)S2(=O)=O | C=C1C2CC(C)C(CC)(O2)S1(=O)=O | false | CCC12CC(CC1C)C(C)C2(C)C | C=C1C2CCC(O2)S1(=O)=O | 202.275 | 49.7358 | 1.4598 | 3 | 0 | 27 | 43.37 |
CCC1N=C2C=CC(=O)N2S1(=O)=O | CCC1N=C2C=CC(=O)N2S1(=O)=O | true | CCC1CC2CCC(C)C2C1(C)C | O=C1C=CC2=NCS(=O)(=O)N12 | 200.219 | 46.4198 | -0.1372 | 4 | 0 | 21 | 66.81 |
CC1CC1(CNC(N)=S)C(C)=NO | CC(=NO)C1(CNC(N)=S)CC1C | false | CCC(C)C1(CCC(C)C)CC1C | C1CC1 | 201.295 | 55.8976 | 0.6959 | 3 | 3 | 28 | 70.64 |
[O-][N+](=O)C1=NC=C(S1)C#CCC=O | O=CCC#Cc1cnc([N+](=O)[O-])s1 | false | CCCCCC1CCC(C(C)C)C1 | c1cscn1 | 196.187 | 46.3274 | 0.9918 | 5 | 0 | 17 | 73.1 |
ON1C=CC(C2=CC=NS2)=C1C=C | C=Cc1c(-c2ccns2)ccn1O | false | CCC1C(C)CCC1C1CCCC1 | c1cc(-c2cc[nH]c2)sn1 | 192.243 | 52.8155 | 2.4919 | 4 | 1 | 21 | 38.05 |
CC(C)N=C(N1CC1)C1=CSC=C1 | CC(C)N=C(c1ccsc1)N1CC1 | false | CC(C)CC(C1CCCC1)C1CC1 | N=C(c1ccsc1)N1CC1 | 194.303 | 57.565 | 2.2187 | 2 | 0 | 27 | 15.37 |
NN=C1CC2=C(SC=N2)C1C(O)=O | NN=C1Cc2ncsc2C1C(=O)O | false | CCC1CC2CCCC2C1C(C)C | N=C1Cc2ncsc2C1 | 197.219 | 47.8172 | 0.1821 | 5 | 2 | 20 | 88.57 |
CC1(O)C(=C)C2=C(C(O)=CS2)C1=O | C=C1c2scc(O)c2C(=O)C1(C)O | false | CC1CCC2C1C(C)C(C)(C)C2C | C=C1CC(=O)c2ccsc21 | 196.227 | 49.9721 | 1.4142 | 4 | 2 | 21 | 57.53 |
CC12CC(NC1C#N)C1=NSC=C21 | CC12CC(NC1C#N)c1nscc12 | false | CCC1CC2CC1(C)C1CCCC21 | c1snc2c1C1CNC2C1 | 191.259 | 49.3607 | 1.34098 | 4 | 1 | 22 | 48.71 |
CS(=O)(=O)N1N=CC2C(CC=O)C12 | CS(=O)(=O)N1N=CC2C(CC=O)C21 | false | CCCC1C2CCC(C(C)(C)C)C12 | C1=NNC2CC12 | 202.235 | 46.6238 | -0.549 | 4 | 0 | 23 | 66.81 |
COCC1CC(C)=CS(=O)(=O)N1O | COCC1CC(C)=CS(=O)(=O)N1O | true | CCCC1CC(C)CC(C)(C)C1C | O=S1(=O)C=CCCN1 | 207.251 | 46.5833 | 0.3299 | 4 | 1 | 26 | 66.84 |
CNC1=C(C=C(S1)[N+]([O-])=O)C(C)N | CNc1sc([N+](=O)[O-])cc1C(C)N | false | CCC1CC(C(C)C)CC1C(C)C | c1ccsc1 | 201.251 | 53.1225 | 1.7177 | 5 | 2 | 24 | 81.19 |
CC1=C(N)COCS(=O)(=O)NC1=O | CC1=C(N)COCS(=O)(=O)NC1=O | true | CC1CCCC(C)(C)CC(C)C1C | O=C1C=CCOCS(=O)(=O)N1 | 206.223 | 44.7689 | -1.3472 | 5 | 2 | 23 | 98.49 |
CNC1C(=O)CC11CS(=O)(=O)CO1 | CNC1C(=O)CC12CS(=O)(=O)CO2 | false | CCC1C(C)CC12CCC(C)(C)C2 | O=C1CC2(C1)CS(=O)(=O)CO2 | 205.235 | 44.9415 | -1.3115 | 5 | 1 | 24 | 72.47 |
CC1=CNC(=S)NC1(C)CC(N)=N | CC1=CNC(=S)NC1(C)CC(=N)N | false | CC(C)CC1(C)CC(C)CCC1C | S=C1NC=CCN1 | 198.295 | 57.5625 | 0.45267 | 2 | 4 | 27 | 73.93 |
CC1=C(C=C(S1)C=C)N1CC1C=C | C=Cc1cc(N2CC2C=C)c(C)s1 | false | CCC1CC(C)C(C2CC2CC)C1 | c1cc(N2CC2)cs1 | 191.299 | 60.478 | 3.07412 | 2 | 0 | 26 | 3.01 |
CON1C(=S)N(O)C2C3OC3C=C12 | CON1C(=S)N(O)C2C1=CC1OC12 | false | CCC1C(C)C(C)C2C3CC3CC12 | S=C1NC2=CC3OC3C2N1 | 200.219 | 45.6035 | -0.127 | 4 | 1 | 21 | 48.47 |
OC1COC1C#CC1=CSC=C1O | Oc1cscc1C#CC1OCC1O | false | CC1CCCC1CCC1CCC1C | C(#CC1CCO1)c1ccsc1 | 196.227 | 48.6086 | 0.5649 | 4 | 2 | 21 | 49.69 |
CC=C1C(=N)N=C(N)C(C)S1(=O)=O | CC=C1C(=N)N=C(N)C(C)S1(=O)=O | true | CCC1C(C)CC(C)C(C)C1(C)C | C=C1C(=N)N=CCS1(=O)=O | 201.251 | 51.4879 | 0.04157 | 4 | 2 | 24 | 96.37 |
NC1CC2N(OCC2=C1)C(=S)NO | NC1C=C2CON(C(=S)NO)C2C1 | false | CCC(C)C1CCC2CC(C)CC21 | C1=C2CONC2CC1 | 201.251 | 49.7746 | -0.4767 | 4 | 3 | 24 | 70.75 |
CC1CC(C)(C)C2=C1SC(C=O)=C2 | CC1CC(C)(C)c2cc(C=O)sc21 | false | CCC1CC2C(C)CC(C)(C)C2C1 | c1cc2c(s1)CCC2 | 194.299 | 55.7645 | 3.3454 | 2 | 0 | 27 | 17.07 |
C1CN(C1)N=C1SN2C=CNC2=C1 | c1cn2sc(=NN3CCC3)cc2[nH]1 | false | C1CC(CC2CC3CCCC3C2)C1 | c1cn2sc(=NN3CCC3)cc2[nH]1 | 194.263 | 51.3777 | 0.8503 | 4 | 1 | 23 | 35.8 |
CC(C)CC#CC1NC(=S)N2CC12 | CC(C)CC#CC1NC(=S)N2CC12 | true | CC(C)CCCC1CC(C)C2CC12 | S=C1NCC2CN12 | 194.303 | 57.2467 | 0.9768 | 1 | 1 | 27 | 15.04 |
COC1=C(C2CN2N=C)C(O)=CS1 | C=NN1CC1c1c(O)csc1OC | false | CCC1CC1C1C(C)CCC1CC | c1cc(C2CN2)cs1 | 198.247 | 51.5318 | 1.4346 | 5 | 1 | 23 | 44.83 |
O=C1NC2=C(S1)C1OC3C1COC23 | O=c1[nH]c2c(s1)C1OC3C2OCC13 | false | CC1CC2C3CCC4C3CC4C2C1 | O=c1[nH]c2c(s1)C1OC3C2OCC13 | 197.215 | 44.7367 | 0.5774 | 4 | 1 | 20 | 51.32 |
CNC1=C2N(C=C1N)C1=CSC=C21 | CNc1c(N)cn2c1-c1cscc1-2 | false | CCC1C(C)CC2C3CCCC3C12 | c1cc2n(c1)-c1cscc1-2 | 191.259 | 56.5991 | 2.1431 | 4 | 2 | 22 | 42.98 |
O=CCC=CC(=O)C1COS1(=O)=O | O=CCC=CC(=O)C1COS1(=O)=O | true | CCCCCC(C)C1CCC1(C)C | O=S1(=O)CCO1 | 204.203 | 43.4878 | -0.5707 | 5 | 0 | 21 | 77.51 |
COC(ONC(N)=S)C(C)=CCO | COC(ONC(N)=S)C(C)=CCO | true | CCCC(C)C(CC)CCC(C)C | 206.267 | 52.6459 | -0.3377 | 4 | 3 | 27 | 76.74 |
|
CC1=C(NC2=C(C)SN=N2)N=CO1 | Cc1ocnc1Nc1nnsc1C | false | CC1CCCC1CC1CCCC1C | c1nc(Nc2csnn2)co1 | 196.235 | 49.1687 | 1.88654 | 6 | 1 | 21 | 63.84 |
CC(CO)S(=O)(=O)C(=N)NCCO | CC(CO)S(=O)(=O)C(=N)NCCO | true | CCCCC(C)C(C)(C)C(C)CC | 210.255 | 48.2828 | -1.70133 | 5 | 4 | 27 | 110.48 |
|
OC1=CN=C(S1)C(OCC=O)C#C | C#CC(OCC=O)c1ncc(O)s1 | false | CCCCC(CC)C1CCC(C)C1 | c1cscn1 | 197.215 | 47.3688 | 0.7385 | 5 | 1 | 20 | 59.42 |
CCCN1OC(=O)C(Cl)=C(C)C1=N | CCCn1oc(=O)c(Cl)c(C)c1=N | false | CCCC1CC(C)C(C)C(C)C1C | N=c1ccc(=O)o[nH]1 | 202.641 | 48.8607 | 1.29259 | 4 | 1 | 24 | 58.99 |
CC=CC1(O)CC1C(C)S(O)(=O)=O | CC=CC1(O)CC1C(C)S(=O)(=O)O | false | CCCC1(C)CC1C(C)C(C)(C)C | C1CC1 | 206.263 | 48.8814 | 0.5898 | 3 | 2 | 27 | 74.6 |
OC(CNN=CS(=O)(=O)C=O)C#C | C#CC(O)CNN=CS(=O)(=O)C=O | false | CCC(C)CCCCC(C)(C)CC | 204.207 | 47.0048 | -1.8816 | 6 | 2 | 21 | 95.83 |
|
CC1=CC=NC2=C1C(=C)NS2(=O)=O | C=C1NS(=O)(=O)c2nccc(C)c21 | false | CC1CCCC2C1C(C)CC2(C)C | C=C1NS(=O)(=O)c2ncccc21 | 196.231 | 48.3295 | 0.65262 | 3 | 1 | 21 | 59.06 |
CC12CC=CC1S(=O)(=O)OC(=C)C2 | C=C1CC2(C)CC=CC2S(=O)(=O)O1 | false | CC1CC(C)(C)C2CCCC2(C)C1 | C=C1CC2CC=CC2S(=O)(=O)O1 | 200.259 | 49.4138 | 1.585 | 3 | 0 | 25 | 43.37 |
CCC1=C(N)N=C(CC(=O)CO)S1 | CCc1sc(CC(=O)CO)nc1N | false | CCC(C)CC1CC(C)C(CC)C1 | c1cscn1 | 200.263 | 51.7012 | 0.3916 | 5 | 2 | 25 | 76.21 |
CC=NN=C1CS(=O)(=O)N(C)C=N1 | CC=NN=C1CS(=O)(=O)N(C)C=N1 | true | CCCCC1CCC(C)C(C)(C)C1 | N=C1CS(=O)(=O)NC=N1 | 202.239 | 51.6428 | -0.3059 | 4 | 0 | 23 | 74.46 |
CC1N2C=NSC2=NC2CC1(O)C2 | CC1N2C=NSC2=NC2CC1(O)C2 | true | CC1C2CCCC2CC2CC1(C)C2 | C1=NSC2=NC3CC(C3)CN12 | 197.263 | 52.7908 | 0.6301 | 5 | 1 | 24 | 48.19 |
CC1C(CNC2=C(N)C=CS2)N1C | CC1C(CNc2sccc2N)N1C | false | CC1CCCC1CCC1C(C)C1C | c1csc(NCC2CN2)c1 | 197.307 | 58.2341 | 1.4447 | 4 | 2 | 28 | 41.06 |
CN1NC(=S)N(CCOC1=N)C=C | C=CN1CCOC(=N)N(C)NC1=S | false | CCC1CCCC(C)C(C)CC1C | N=C1NNC(=S)NCCO1 | 200.267 | 54.0784 | 0.11817 | 3 | 2 | 25 | 51.59 |
OCC1C2CN1CC1=CSC=C1N2 | OCC1C2CN1Cc1cscc1N2 | false | CCC1C2CC3CCCC3CC1C2 | c1scc2c1CN1CC(C1)N2 | 196.275 | 53.0135 | 0.7187 | 4 | 2 | 25 | 35.5 |
CNN=C1SC(=O)N2C=C(C)CN12 | CNN=c1sc(=O)n2n1CC(C)=C2 | false | CCCC1CC(C)C2CC(C)CC12 | N=c1sc(=O)n2n1CC=C2 | 198.251 | 51.1387 | -0.3792 | 6 | 1 | 23 | 51.32 |
NC1=C2CC=CC2=C(S1)C(=C)C=O | C=C(C=O)c1sc(N)c2c1C=CC2 | false | CCC(C)C1CC(C)C2CCCC21 | C1=Cc2cscc2C1 | 191.255 | 56.5674 | 2.1117 | 3 | 1 | 22 | 43.09 |
CC1=NC2=NCC=CN(C=O)N2S1 | CC1=NC2=NCC=CN(C=O)N2S1 | true | CCC1CCCCC2CC(C)CC12 | C1=CNN2SC=NC2=NC1 | 196.235 | 51.884 | 0.6253 | 5 | 0 | 21 | 48.27 |
CC1N2C=NC(C)=C(Cl)C2=NC1=O | CC1=C(Cl)C2=NC(=O)C(C)N2C=N1 | false | CC1CC2C(C)C(C)CCC2C1C | O=C1CN2C=NC=CC2=N1 | 197.625 | 50.788 | 1.1278 | 3 | 0 | 21 | 45.03 |
C=CC1=CC2=C(CC3=C2C=CS3)N1 | C=Cc1cc2c([nH]1)Cc1sccc1-2 | false | CCC1CC2CC3CCCC3C2C1 | c1cc2c([nH]1)Cc1sccc1-2 | 187.267 | 57.0027 | 3.2904 | 1 | 1 | 22 | 15.79 |
CC1(CNS(=O)(=O)NC=CC1)C#N | CC1(C#N)CC=CNS(=O)(=O)NC1 | false | CCC1(C)CCCCC(C)(C)CC1 | O=S1(=O)NC=CCCCN1 | 201.251 | 47.5352 | -0.14232 | 3 | 2 | 24 | 81.99 |
NCC1(CCC2=C1C=CS2)N1CC1 | NCC1(N2CC2)CCc2sccc21 | false | CCC1(C2CC2)CCC2CCCC21 | c1cc2c(s1)CCC2N1CC1 | 194.303 | 54.9454 | 1.1639 | 3 | 1 | 27 | 29.03 |
NCCC=C1OCOC2=C1SC=N2 | NCCC=C1OCOc2ncsc21 | false | CCCCC1CCCC2CCCC12 | C=C1OCOc2ncsc21 | 198.247 | 50.3424 | 1.1993 | 5 | 1 | 23 | 57.37 |
O=CC12NC(=S)NC11C=COCC21 | O=CC12NC(=S)NC13C=COCC23 | false | CCC12CC(C)CC13CCCCC23 | S=C1NC2C3COC=CC32N1 | 196.231 | 48.9774 | -0.6857 | 3 | 2 | 21 | 50.36 |
CON1C=NC2C=NOS(=O)(=O)C12 | CON1C=NC2C=NOS(=O)(=O)C21 | false | CCC1CCC2CCCC(C)(C)C12 | O=S1(=O)ON=CC2N=CNC21 | 205.195 | 43.4128 | -1.0678 | 7 | 0 | 20 | 80.56 |
CC=CC1(CC1NC(=S)NN)C=C | C=CC1(C=CC)CC1NC(=S)NN | false | CCCC1(CC)CC1CC(C)CC | C1CC1 | 197.307 | 58.9058 | 0.845 | 2 | 3 | 28 | 50.08 |
CN1CCC1(CO)CCS(C)(=O)=O | CN1CCC1(CO)CCS(C)(=O)=O | true | CCC1(CCC(C)(C)C)CCC1C | C1CNC1 | 207.295 | 51.3916 | -0.5123 | 4 | 1 | 30 | 57.61 |
CC1(C=NO)C2OC2C2=NSC=C12 | CC1(C=NO)c2csnc2C2OC21 | false | CCCC1(C)C2CCCC2C2CC21 | c1snc2c1CC1OC21 | 196.231 | 47.3585 | 1.3143 | 5 | 1 | 21 | 58.01 |
CCC(C)(CC1=C(Cl)C=NO1)C#N | CCC(C)(C#N)Cc1oncc1Cl | false | CCC(C)(CC)CC1CCCC1C | c1cnoc1 | 198.653 | 49.228 | 2.81038 | 3 | 0 | 24 | 49.82 |
O=S1(=O)C=NNC2COC(C#N)=C12 | N#CC1=C2C(CO1)NN=CS2(=O)=O | false | CCC1CCC2CCCC(C)(C)C12 | O=S1(=O)C=NNC2COC=C21 | 199.191 | 42.9265 | -0.91832 | 6 | 1 | 18 | 91.55 |
NC(=S)N1CC1C1CCCN1C=O | NC(=S)N1CC1C1CCCN1C=O | true | CCC1CCCC1C1CC1C(C)C | C1CNC(C2CN2)C1 | 199.279 | 53.0714 | -0.465 | 2 | 1 | 26 | 49.34 |
O=C1C=COC2=C1SC1=C2N=NS1 | O=c1ccoc2c1sc1snnc12 | false | CC1CCCC2C1CC1CCCC12 | O=c1ccoc2c1sc1snnc12 | 210.239 | 51.334 | 1.8592 | 6 | 0 | 15 | 55.99 |
COCC1C=C(C)NC(=S)N2CC12 | COCC1C=C(C)NC(=S)N2CC12 | true | CCCC1CC(C)CC(C)C2CC12 | S=C1NC=CCC2CN12 | 198.291 | 55.3507 | 0.7251 | 2 | 1 | 27 | 24.27 |
ON1N=CC(Cl)=C1CCCCC#N | N#CCCCCc1c(Cl)cnn1O | false | CCCCCCC1C(C)CCC1C | c1cn[nH]c1 | 199.641 | 47.5895 | 2.01018 | 4 | 1 | 23 | 61.84 |
O=C1SC=C2N=C(CN12)NCC#C | C#CCNC1=Nc2csc(=O)n2C1 | false | CCCCC1CC2CCC(C)C2C1 | O=c1scc2n1CC=N2 | 193.231 | 52.5097 | 0.1762 | 5 | 1 | 20 | 46.39 |
OC1=C(Cl)C2=C(N1)N=NN2CC=C | C=CCn1nnc2[nH]c(O)c(Cl)c21 | false | CCCC1CCC2CC(C)C(C)C12 | c1cc2[nH]nnc2[nH]1 | 198.613 | 48.7505 | 1.3044 | 4 | 2 | 20 | 66.73 |
CC1=C(O)SC2=C1C1=C(C2)C=CO1 | Cc1c(O)sc2c1-c1occc1C2 | false | CC1CC2CC3CCCC3C2C1C | c1cc2c(o1)-c1ccsc1C2 | 192.239 | 51.2288 | 2.92632 | 3 | 1 | 21 | 33.37 |
CCCNC1CC1C1=CSC(C)=C1 | CCCNC1CC1c1csc(C)c1 | false | CCCCC1CC1C1CCC(C)C1 | c1cc(C2CC2)cs1 | 195.331 | 58.4957 | 2.91202 | 2 | 1 | 30 | 12.03 |
C=C1C2CC(N=CN2)S(=O)(=O)C1=C | C=C1C(=C)S(=O)(=O)C2CC1NC=N2 | false | CC1C2CCCC(C2)C(C)(C)C1C | C=C1C(=C)S(=O)(=O)C2CC1NC=N2 | 198.247 | 51.0205 | 0.201 | 4 | 1 | 23 | 58.53 |
NC1=C2NCC3(O)CC3N2C(=N)S1 | N=c1sc(N)c2n1C1CC1(O)CN2 | false | CC1CC(C)C2C1CCC1(C)CC21 | N=c1scc2n1C1CC1CN2 | 198.251 | 49.6696 | -0.28733 | 6 | 4 | 23 | 87.06 |
CN1NC2=CSC(CO)=C2CN=C1 | CN1C=NCc2c(csc2CO)N1 | false | CCC1CCC2CC(C)CCCC12 | C1=NCc2cscc2NN1 | 197.263 | 53.8235 | 1.041 | 5 | 2 | 24 | 47.86 |
O=CC1COCCOCCS1(=O)=O | O=CC1COCCOCCS1(=O)=O | true | CCC1CCCCCCCC1(C)C | O=S1(=O)CCOCCOCC1 | 208.235 | 45.2768 | -0.9845 | 5 | 0 | 25 | 69.67 |
CC1C2=C(NC(=N)S2)OC=C1C#N | CC1C(C#N)=COc2[nH]c(=N)sc21 | false | CCC1CCC2CC(C)CC2C1C | N=c1[nH]c2c(s1)CC=CO2 | 193.231 | 47.2634 | 1.45905 | 4 | 2 | 20 | 72.66 |
CN1C(=O)C=C(NCS1(=O)=O)C=O | CN1C(=O)C=C(C=O)NCS1(=O)=O | false | CCC1CCC(C)(C)C(C)C(C)C1 | O=C1C=CNCS(=O)(=O)N1 | 204.207 | 43.8395 | -1.5819 | 5 | 1 | 21 | 83.55 |
NC1CC(CO)CCC2=NSN=C12 | NC1CC(CO)CCc2nsnc21 | false | CCC1CCC2CCCC2C(C)C1 | C1CCc2nsnc2CC1 | 199.279 | 50.3512 | 0.4827 | 5 | 2 | 26 | 72.03 |
NC1=NC2=C(OC=CC(=C2)C#N)S1 | N#CC1=Cc2nc(N)sc2OC=C1 | false | CCC1CCCC2CC(C)CC2C1 | C1=COc2scnc2C=C1 | 191.215 | 49.8844 | 1.53838 | 5 | 1 | 18 | 71.93 |
CS(=O)(=O)C1(CCCC1)OCC=C | C=CCOC1(S(C)(=O)=O)CCCC1 | false | CCCCC1(C(C)(C)C)CCCC1 | C1CCCC1 | 204.291 | 52.1918 | 1.5039 | 3 | 0 | 29 | 43.37 |
O=CC1CN2CC2S(=O)(=O)NC=C1 | O=CC1C=CNS(=O)(=O)C2CN2C1 | false | CCC1CCCC(C)(C)C2CC2C1 | O=S1(=O)NC=CCCN2CC21 | 202.235 | 46.1105 | -1.1101 | 4 | 1 | 23 | 66.25 |
CC1CCC(C1)N1CCS(=O)(=O)N1 | CC1CCC(N2CCS(=O)(=O)N2)C1 | false | CC1CCC(C2CCC(C)(C)C2)C1 | O=S1(=O)CCN(C2CCCC2)N1 | 204.295 | 50.4315 | 0.325 | 3 | 1 | 29 | 49.41 |
CS(=O)(=O)C=NOC1CCC2CC12 | CS(=O)(=O)C=NOC1CCC2CC21 | false | CC(C)(C)CCCC1CCC2CC12 | C1CC2CC2C1 | 203.263 | 49.0398 | 0.7894 | 4 | 0 | 26 | 55.73 |
CC=C1C=CCC1N(N)S(N)(=O)=O | CC=C1C=CCC1N(N)S(N)(=O)=O | true | CCC1CCCC1C(C)C(C)(C)C | C=C1C=CCC1 | 203.267 | 50.4356 | -0.3596 | 3 | 2 | 26 | 89.42 |
CC(C1=CC=CO1)C1=NSC=C1O | CC(c1ccco1)c1nscc1O | false | CC1CCCC1C(C)C1CCCC1 | c1coc(Cc2ccsn2)c1 | 195.243 | 50.0038 | 2.5935 | 4 | 1 | 22 | 46.26 |
CON1C2=NCC=C2C2=C1SC=C2 | COn1c2c(c3ccsc31)=CCN=2 | false | CCC1C2CCCC2C2CCCC12 | C1=c2c([nH]c3sccc23)=NC1 | 192.243 | 52.432 | 0.1749 | 4 | 0 | 21 | 26.52 |
CN=CN1C(SC2=C1OCC2)=NN | CN=Cn1c2c(sc1=NN)CCO2 | false | CCCC1C(CC)CC2CCCC21 | N=c1[nH]c2c(s1)CCO2 | 198.251 | 51.0724 | -0.2349 | 6 | 1 | 23 | 64.9 |
CC=C1C=CC2=C1C1=C(S2)C=CO1 | CC=C1C=Cc2sc3ccoc3c21 | false | CCC1CCC2CC3CCCC3C12 | C=C1C=Cc2sc3ccoc3c21 | 188.251 | 56.776 | 3.9244 | 2 | 0 | 21 | 13.14 |
CC1=C(C2CN2)C2OC2CS1(=O)=O | CC1=C(C2CN2)C2OC2CS1(=O)=O | true | CC1C(C2CC2)C2CC2CC1(C)C | O=S1(=O)C=C(C2CN2)C2OC2C1 | 201.247 | 46.9385 | -0.572 | 4 | 1 | 24 | 68.61 |
CC1=C2COCC#CCCC2=NS1 | Cc1snc2c1COCC#CCC2 | false | CC1CCC2CCCCCCCC12 | C1#CCOCc2csnc2CC1 | 193.271 | 52.604 | 1.91772 | 3 | 0 | 24 | 22.12 |
NCC1CC1(C#C)S(=O)(=O)NC=C | C#CC1(S(=O)(=O)NC=C)CC1CN | false | CCCC(C)(C)C1(CC)CC1CC | C1CC1 | 200.263 | 50.9779 | -0.6001 | 3 | 2 | 25 | 72.19 |
CC1OC2C3(CNS(=O)(=O)C23C)O1 | CC1OC2C3(CNS(=O)(=O)C23C)O1 | true | CC1CC2C3(CCC(C)(C)C23C)C1 | O=S1(=O)NCC23OCOC2C31 | 205.235 | 43.4785 | -0.8081 | 4 | 1 | 24 | 64.63 |
CN=C1N(O)C2(CC2)C=CS1(=O)=O | CN=C1N(O)C2(C=CS1(=O)=O)CC2 | false | CCC1C(C)C2(CCC1(C)C)CC2 | N=C1NC2(C=CS1(=O)=O)CC2 | 202.235 | 47.0093 | 0.1381 | 4 | 1 | 23 | 69.97 |
CC(C)CC1N=C(CO)NS1(=O)=O | CC(C)CC1N=C(CO)NS1(=O)=O | true | CCC1CC(CC(C)C)C(C)(C)C1 | O=S1(=O)CN=CN1 | 206.267 | 49.8193 | -0.3176 | 4 | 2 | 27 | 78.76 |
CC1C=C(C)C=C1C=CS(C)(=O)=O | CC1=CC(C)C(C=CS(C)(=O)=O)=C1 | false | CC1CC(C)C(CCC(C)(C)C)C1 | C1=CCC=C1 | 198.287 | 54.9878 | 2.0671 | 2 | 0 | 27 | 34.14 |
O=S1(=O)CC2C=CCC1ONC=N2 | O=S1(=O)CC2C=CCC1ONC=N2 | true | CC1(C)CC2CCCCC1CCC2 | O=S1(=O)CC2C=CCC1ONC=N2 | 202.235 | 47.8325 | -0.3811 | 5 | 1 | 23 | 67.76 |
CNN1CCC(N)C(C)=CNC1=S | CNN1CCC(N)C(C)=CNC1=S | true | CCC1CCC(C)C(C)CCC1C | S=C1NC=CCCCN1 | 200.311 | 57.8488 | -0.0679 | 3 | 3 | 29 | 53.32 |
NC1=CC(=O)C2CN2C2=CSC=C12 | NC1=CC(=O)C2CN2c2cscc21 | false | CC1CC(C)C2CC2C2CCCC12 | O=C1C=Cc2cscc2N2CC12 | 192.243 | 52.6244 | 0.819 | 4 | 1 | 21 | 46.1 |
OC1CC(=C)C=CC2=C(O)SN=C12 | C=C1C=Cc2c(nsc2O)C(O)C1 | false | CC1CCC2C(C)CCC2C(C)C1 | C=C1C=Cc2csnc2CC1 | 195.243 | 51.5296 | 1.8552 | 4 | 2 | 22 | 53.35 |
CC1=C(OC2(CNC2)C#N)SN=N1 | Cc1nnsc1OC1(C#N)CNC1 | false | CCC1(CC2CCCC2C)CCC1 | c1nnsc1OC1CNC1 | 196.235 | 46.4877 | 0.0909 | 6 | 1 | 21 | 70.83 |
CCC(C(O)S(C)(=O)=O)N(C)CC | CCC(C(O)S(C)(=O)=O)N(C)CC | true | CCC(C)C(CC)C(C)C(C)(C)C | 209.311 | 53.2336 | 0.0797 | 4 | 1 | 32 | 57.61 |
|
CC1=CSC2=C1N(N)N=C2CC=C | C=CCc1nn(N)c2c(C)csc12 | false | CCCC1CC(C)C2C(C)CCC12 | c1cc2[nH]ncc2s1 | 193.275 | 56.3984 | 1.84852 | 4 | 1 | 24 | 43.84 |
CC(=O)C1C2CN3N=CSC3=NC12 | CC(=O)C1C2CN3N=CSC3=NC21 | false | CC(C)C1C2CC3CCCC3CC21 | C1=NN2CC3CC3N=C2S1 | 195.247 | 51.673 | 0.5517 | 5 | 0 | 22 | 45.03 |
CC1=C2NCC2=NC2=C(Cl)C=NN12 | Cc1c2c(nc3c(Cl)cnn13)CN2 | false | CC1CCC2C(C)C3CCC3CC12 | c1cc2nc3c(cn2n1)NC3 | 194.625 | 50.0607 | 1.61662 | 4 | 1 | 20 | 42.22 |
COC1C(O)C=C2C1OCS2(=O)=O | COC1C(O)C=C2C1OCS2(=O)=O | true | CCC1C(C)CC2C1CCC2(C)C | O=S1(=O)COC2CCC=C21 | 206.219 | 43.5466 | -0.9691 | 5 | 1 | 23 | 72.83 |
COC(CC(=O)NN)CS(N)(=O)=O | COC(CC(=O)NN)CS(N)(=O)=O | true | CCC(C)CC(CC)CC(C)(C)C | 211.243 | 45.7183 | -2.3301 | 5 | 3 | 26 | 124.51 |
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