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=C1CCOC(=O)C2=C(O1)N=CS2 | C=C1CCOC(=O)c2scnc2O1 | false | CC1CCCC(C)C2CCCC2C1 | C=C1CCOC(=O)c2scnc2O1 | 197.215 | 46.7815 | 1.5961 | 5 | 0 | 20 | 48.42 |
CNC1=C2C(CNNS2(=O)=O)=CN1 | CNc1[nH]cc2c1S(=O)(=O)NNC2 | false | CCC1CCC2CCCC(C)(C)C12 | O=S1(=O)NNCc2c[nH]cc21 | 202.239 | 47.5006 | -0.6471 | 4 | 4 | 23 | 86.02 |
CC1C(O)C2=C(N=NS2)C(O)C1=O | CC1C(=O)C(O)c2nnsc2C1O | false | CC1C(C)C(C)C2CCCC2C1C | O=C1CCc2snnc2C1 | 200.219 | 43.9996 | -0.1763 | 6 | 2 | 21 | 83.31 |
CN1C(=O)SC(C#N)=C1C1COC1 | Cn1c(C2COC2)c(C#N)sc1=O | false | CCC1CC(C)C(C)C1C1CCC1 | O=c1[nH]c(C2COC2)cs1 | 196.231 | 47.835 | 0.43228 | 5 | 0 | 21 | 55.02 |
CC1=NNCC2NC1C1=C2C=CS1 | CC1=NNCC2NC1c1sccc12 | false | CC1CCCC2CC1C1CCCC21 | C1=NNCC2NC1c1sccc12 | 193.275 | 54.0484 | 1.4126 | 4 | 2 | 24 | 36.42 |
OCC1CC=CCC2=CN=C(N1)S2 | OCC1CC=CCc2cnc(s2)N1 | false | CCC1CCCCC2CCC(C1)C2 | C1=CCc2cnc(s2)NCC1 | 196.275 | 54.0715 | 1.4183 | 4 | 2 | 25 | 45.15 |
CC1CN(CC(=O)CC1=O)C(N)=S | CC1CN(C(N)=S)CC(=O)CC1=O | false | CC1CC(C)C(C)CC(C(C)C)C1 | O=C1CCNCC(=O)C1 | 200.263 | 52.1534 | -0.29 | 3 | 1 | 25 | 63.4 |
CC1=CN(O)C(=O)C2C1N2C(N)=S | CC1=CN(O)C(=O)C2C1N2C(N)=S | true | CC(C)C1C2C(C)CC(C)C(C)C12 | O=C1NC=CC2NC12 | 199.235 | 48.5899 | -0.582 | 3 | 2 | 22 | 69.57 |
O=S1(=O)CC2=CN=C(CON=C1)O2 | O=S1(=O)C=NOCc2ncc(o2)C1 | false | CC1(C)CCCCC2CCC(C2)C1 | O=S1(=O)C=NOCc2ncc(o2)C1 | 202.191 | 42.4078 | 0.0629 | 6 | 0 | 19 | 81.76 |
CC=CC(C)(C=O)N=C1SNC=C1 | CC=CC(C)(C=O)N=c1cc[nH]s1 | false | CCCC(C)(CC)CC1CCCC1 | N=c1cc[nH]s1 | 196.275 | 53.5157 | 1.5106 | 3 | 1 | 25 | 45.22 |
NC1CC=C(CC2=CSC(=N)N2)C1 | N=c1[nH]c(CC2=CCC(N)C2)cs1 | false | CC1CCC(CC2CCC(C)C2)C1 | N=c1[nH]c(CC2=CCCC2)cs1 | 195.291 | 53.5208 | 1.14567 | 3 | 3 | 26 | 65.66 |
NN=C1OCC(=O)N1S(=O)(=O)C#C | C#CS(=O)(=O)N1C(=O)COC1=NN | false | CCC1CCC(C)C1C(C)(C)CC | N=C1NC(=O)CO1 | 203.179 | 42.1732 | -2.0046 | 6 | 1 | 18 | 102.06 |
CNC1CCC2(C)COC1S2(=O)=O | CNC1CCC2(C)COC1S2(=O)=O | true | CCC1CCC2(C)CCC1C2(C)C | O=S1(=O)C2CCCC1OC2 | 205.279 | 49.1465 | -0.102 | 4 | 1 | 28 | 55.4 |
NC(=N)C1=CN=NC2=C(O)SC=C12 | N=C(N)c1cnnc2c(O)scc12 | false | CC(C)C1CCCC2C(C)CCC12 | c1cc2cscc2nn1 | 194.219 | 50.0959 | 0.68097 | 5 | 3 | 19 | 95.88 |
CON1CCON(C2COC2)C1=S | CON1CCON(C2COC2)C1=S | true | CCC1CCCC(C2CCC2)C1C | S=C1NCCON1C1COC1 | 204.251 | 48.711 | -0.2193 | 4 | 0 | 25 | 34.17 |
CCC(C=C)=NN=C1SC=C(O)S1 | C=CC(CC)=NN=c1scc(O)s1 | false | CCC(CC)CCC1CCC(C)C1 | N=c1sccs1 | 214.315 | 57.3468 | 2.3679 | 5 | 1 | 23 | 44.95 |
COC(=CC#C)C1=CC(=O)N(O)S1 | C#CC=C(OC)c1cc(=O)n(O)s1 | false | CCCC(CC)C1CC(C)C(C)C1 | O=c1ccs[nH]1 | 197.215 | 49.5825 | 0.7676 | 5 | 1 | 20 | 51.46 |
NC1C#CCOCS(=O)(=O)NC1=O | NC1C#CCOCS(=O)(=O)NC1=O | true | CC1CCCCCC(C)(C)CC1C | O=C1CC#CCOCS(=O)(=O)N1 | 204.207 | 43.6329 | -2.2492 | 5 | 2 | 21 | 98.49 |
C=CCN1NC2CS(=O)(=O)C2N=C1 | C=CCN1C=NC2C(CS2(=O)=O)N1 | false | CCCC1CCC2C(C1)CC2(C)C | O=S1(=O)CC2NNC=NC21 | 201.251 | 49.8935 | -0.856 | 5 | 1 | 24 | 61.77 |
ON=C1NC2=C(CC(=C)CNC2)S1 | C=C1CNCc2[nH]c(=NO)sc2C1 | false | CCC1CC2CCCC(C)CC2C1 | C=C1CNCc2[nH]c(=N)sc2C1 | 197.263 | 50.5699 | 0.568 | 4 | 3 | 24 | 60.41 |
OC1=CC(Cl)=C(NC=NCC=C)O1 | C=CCN=CNc1oc(O)cc1Cl | false | CCCCCCC1CC(C)CC1C | c1ccoc1 | 200.625 | 52.5615 | 2.2648 | 3 | 2 | 22 | 57.76 |
O=C1C2CC3=CS(=O)(=O)C1N1C2C31 | O=C1C2CC3=CS(=O)(=O)C1N1C3C21 | false | CC1C2CC3CC(C)(C)C1C1C3C21 | O=C1C2CC3=CS(=O)(=O)C1N1C3C21 | 197.215 | 43.3198 | -0.7198 | 4 | 0 | 20 | 54.22 |
CC1=NC2=C(S1)C1C(C#N)N1C2=O | Cc1nc2c(s1)C1C(C#N)N1C2=O | false | CCC1C2C(C)C3CC(C)CC3C12 | O=C1c2ncsc2C2CN12 | 191.215 | 45.1625 | 0.8542 | 4 | 0 | 18 | 56.76 |
CCC1C2OC(C(=C)C1O)S2(=O)=O | C=C1C(O)C(CC)C2OC1S2(=O)=O | false | CCC1C(C)C(C)C2CC1C2(C)C | C=C1CCC2OC1S2(=O)=O | 204.247 | 46.5086 | 0.0405 | 4 | 1 | 25 | 63.6 |
CNS(=O)(=O)NC1C(C)CCC1=C | C=C1CCC(C)C1NS(=O)(=O)NC | false | CCC(C)(C)CC1C(C)CCC1C | C=C1CCCC1 | 204.295 | 52.4412 | 0.3949 | 2 | 2 | 29 | 58.2 |
CC=C1CNC2C(=N)NC1S2(=O)=O | CC=C1CNC2C(=N)NC1S2(=O)=O | true | CCC1CCC2C(C)CC1C2(C)C | C=C1CNC2C(=N)NC1S2(=O)=O | 201.251 | 49.1179 | -0.81663 | 4 | 3 | 24 | 82.05 |
CC(N)C=CCC(C)C1=CC=CS1 | CC(N)C=CCC(C)c1cccs1 | false | CC(C)CCCC(C)C1CCCC1 | c1ccsc1 | 195.331 | 60.1404 | 3.1451 | 2 | 1 | 30 | 26.02 |
CC(C(C)S(C)(=O)=O)C1(CO)CC1 | CC(C(C)S(C)(=O)=O)C1(CO)CC1 | true | CCC1(C(C)C(C)C(C)(C)C)CC1 | C1CC1 | 206.307 | 52.2226 | 0.8281 | 3 | 1 | 31 | 54.37 |
CN1N=C(C)C(C#CC#N)S1(=O)=O | CC1=NN(C)S(=O)(=O)C1C#CC#N | false | CCCCC1C(C)CC(C)C1(C)C | O=S1(=O)CC=NN1 | 197.219 | 46.9688 | -0.46692 | 4 | 0 | 20 | 73.53 |
CC(C)C(C)C1=C(Cl)C=NN1C=N | CC(C)C(C)c1c(Cl)cnn1C=N | false | CCC1CCC(C)C1C(C)C(C)C | c1cn[nH]c1 | 199.685 | 54.6717 | 2.75117 | 3 | 1 | 27 | 41.67 |
N=C1NS(=O)(=O)C2CC(=O)OC2=C1 | N=C1C=C2OC(=O)CC2S(=O)(=O)N1 | false | CC1CC2CC(C)CC(C)(C)C2C1 | N=C1C=C2OC(=O)CC2S(=O)(=O)N1 | 202.191 | 42.3622 | -0.90393 | 5 | 2 | 19 | 96.32 |
CCC(N)C1=C(C(C)C)C(O)=CS1 | CCC(N)c1scc(O)c1C(C)C | false | CCC(C)C1CCC(C)C1C(C)C | c1ccsc1 | 199.319 | 57.2922 | 2.9869 | 3 | 2 | 30 | 46.25 |
CC1=C(C)C2=C(CCC3C(O)C23)S1 | Cc1sc2c(c1C)C1C(O)C1CC2 | false | CC1CC2CCC3C(C)C3C2C1C | c1cc2c(s1)CCC1CC21 | 194.299 | 54.3518 | 2.38544 | 2 | 1 | 27 | 20.23 |
CN1C=NC(=CC(=O)C=C)S1(=O)=O | C=CC(=O)C=C1N=CN(C)S1(=O)=O | false | CCC(C)CC1CCC(C)C1(C)C | C=C1N=CNS1(=O)=O | 200.219 | 48.4618 | -0.1136 | 4 | 0 | 21 | 66.81 |
CC(C1OC1C)C(C)(C)S(O)(=O)=O | CC1OC1C(C)C(C)(C)S(=O)(=O)O | false | CC1CC1C(C)C(C)(C)C(C)(C)C | C1CO1 | 208.279 | 49.1266 | 1.0762 | 3 | 1 | 29 | 66.9 |
CC1C2NC2C2=C(SC(=O)N2)C1=O | CC1C(=O)c2sc(=O)[nH]c2C2NC12 | false | CC1CC2C(C)C(C)C3CC3C2C1 | O=C1CC2NC2c2[nH]c(=O)sc21 | 196.231 | 48.0989 | 0.2817 | 4 | 2 | 21 | 71.87 |
OC1CC2COS(=O)(=O)C1C=CO2 | O=S1(=O)OCC2CC(O)C1C=CO2 | false | CC1CC2CCCC1C(C)(C)CC2 | O=S1(=O)OCC2CCC1C=CO2 | 206.219 | 43.2966 | -0.6215 | 5 | 1 | 23 | 72.83 |
CCN=C1C(N)C(C)NC(=S)N1O | CCN=C1C(N)C(C)NC(=S)N1O | true | CCCC1C(C)C(C)CC(C)C1C | N=C1CCNC(=S)N1 | 202.283 | 54.7726 | -0.3001 | 4 | 3 | 27 | 73.88 |
O=C1NC2=C(S1)C(=O)N1CC1CN2 | O=C1c2sc(=O)[nH]c2NCC2CN12 | false | CC1CC2CCC3CC3C(C)C2C1 | O=C1c2sc(=O)[nH]c2NCC2CN12 | 197.219 | 48.2539 | -0.3137 | 4 | 2 | 20 | 64.97 |
CN(CCN)C1=C(N)OC(O)=C1Cl | CN(CCN)c1c(N)oc(O)c1Cl | false | CCCC(C)C1C(C)CC(C)C1C | c1ccoc1 | 205.645 | 52.1196 | 0.6157 | 5 | 3 | 25 | 88.65 |
ON=C1OC2=C(S1)N1CC1CC2=C | C=C1CC2CN2c2sc(=NO)oc21 | false | CCC1CC2C(C)CC3CC3C2C1 | C=C1CC2CN2c2sc(=N)oc21 | 196.231 | 48.7195 | 1.2365 | 5 | 1 | 21 | 48.74 |
CCC1(CCS1(=O)=O)C(C)C1CC1 | CCC1(C(C)C2CC2)CCS1(=O)=O | false | CCC1(C(C)C2CC2)CCC1(C)C | O=S1(=O)CCC1CC1CC1 | 202.319 | 53.3138 | 1.9998 | 2 | 0 | 31 | 34.14 |
O=C1OC=C(S1)C1CN2CC=CC12 | O=c1occ(C2CN3CC=CC23)s1 | false | CC1CCC(C2CC3CCCC32)C1 | O=c1occ(C2CN3CC=CC23)s1 | 195.243 | 50.097 | 1.0389 | 4 | 0 | 22 | 33.45 |
NC(=S)N1CCC11CC(=O)CC1=C | C=C1CC(=O)CC12CCN2C(N)=S | false | CC1CC(C)C2(CCC2C(C)C)C1 | C=C1CC(=O)CC12CCN2 | 196.275 | 54.2204 | 0.5936 | 2 | 1 | 25 | 46.33 |
CN1CC(O)C(=C)S(=O)(=O)N1C=C | C=CN1N(C)CC(O)C(=C)S1(=O)=O | false | CCC1C(C)CC(C)C(C)C1(C)C | C=C1CCNNS1(=O)=O | 204.251 | 48.7326 | -0.5033 | 4 | 1 | 25 | 60.85 |
CC(C)C1CC(C)(C)CCS1(=O)=O | CC(C)C1CC(C)(C)CCS1(=O)=O | true | CC(C)C1CC(C)(C)CCC1(C)C | O=S1(=O)CCCCC1 | 204.335 | 55.4278 | 2.2458 | 2 | 0 | 33 | 34.14 |
CS(=O)(=O)C1(O)COC2=COCC12 | CS(=O)(=O)C1(O)COC2=COCC21 | false | CC(C)(C)C1(C)CCC2CCCC21 | C1=C2OCCC2CO1 | 206.219 | 43.2706 | -0.7624 | 5 | 1 | 23 | 72.83 |
NCC=CC1=CC2=C(O1)C(N)=NS2 | NCC=Cc1cc2snc(N)c2o1 | false | CCCCC1CC2CCC(C)C2C1 | c1cc2sncc2o1 | 195.247 | 54.3868 | 1.4434 | 5 | 2 | 22 | 78.07 |
C=NNC(=S)NC=C1OCCC1=O | C=NNC(=S)NC=C1OCCC1=O | true | CCCC(C)CCC1CCCC1C | C=C1OCCC1=O | 199.235 | 52.0774 | -0.1031 | 4 | 2 | 22 | 62.72 |
CC12CC(NC(=S)NO1)C1C(N)C21 | CC12CC(NC(=S)NO1)C1C(N)C12 | false | CC1CCC2(C)CC(C1)C1C(C)C12 | S=C1NOC2CC(N1)C1CC21 | 199.279 | 51.7198 | -0.5 | 3 | 3 | 26 | 59.31 |
CNS(=O)(=O)C=CC1CCC2OC12 | CNS(=O)(=O)C=CC1CCC2OC12 | true | CCC(C)(C)CCC1CCC2CC12 | C1CC2OC2C1 | 203.263 | 48.5045 | 0.2267 | 3 | 1 | 26 | 58.7 |
CC1OC(C=C)C1NS(=O)(=O)C#N | C=CC1OC(C)C1NS(=O)(=O)C#N | false | CCC1CC(C)C1CC(C)(C)CC | C1COC1 | 202.235 | 45.9885 | -0.27122 | 4 | 1 | 23 | 79.19 |
ON1CC23COCC2CNN3C1=S | ON1CC23COCC2CNN3C1=S | true | CC1CC23CCCC2CCC3C1C | S=C1NCC23COCC2CNN13 | 201.251 | 47.9722 | -0.8185 | 4 | 2 | 24 | 47.97 |
ClC1=C2NCCOCCCC(S2)=C1 | Clc1cc2sc1NCCOCCC2 | false | CC1CC2CCCCCCCC1C2 | c1cc2sc1CCCOCCN2 | 217.721 | 56.9587 | 2.7762 | 3 | 1 | 25 | 21.26 |
O=CNNC1CCC2=C(C1)N=NS2 | O=CNNC1CCc2snnc2C1 | false | CCCCC1CCC2CCCC2C1 | C1CCc2snnc2C1 | 198.251 | 48.0574 | -0.354 | 5 | 2 | 23 | 66.91 |
O=S1(=O)CC2C3CC4NC4CC23N1 | O=S1(=O)CC2C3CC4NC4CC32N1 | false | CC1(C)CC2C3CC4CC4CC32C1 | O=S1(=O)CC2C3CC4NC4CC32N1 | 200.263 | 46.5792 | -0.9616 | 3 | 2 | 25 | 68.11 |
CC1CC=COC2=NN=C(S2)C#C1 | CC1C#Cc2nnc(s2)OC=CC1 | false | CC1CCCCC2CCC(CC1)C2 | C1#Cc2nnc(s2)OC=CCC1 | 192.243 | 50.336 | 1.8219 | 4 | 0 | 21 | 35.01 |
CCC1=CCC2CC2C2=C1N=CS2 | CCC1=CCC2CC2c2scnc21 | false | CCC1CCC2CC2C2CCCC12 | C1=Cc2ncsc2C2CC2C1 | 191.299 | 55.847 | 3.4437 | 2 | 0 | 26 | 12.89 |
CN1CCC1C1=CN(C)C(S1)=NN | CN1CCC1c1cn(C)c(=NN)s1 | false | CCC1CC(C2CCC2C)CC1C | N=c1[nH]cc(C2CCN2)s1 | 198.295 | 53.0284 | 0.2376 | 5 | 1 | 27 | 46.55 |
C=CN1C2=C(CC(=C)C1=O)N=NS2 | C=CN1C(=O)C(=C)Cc2nnsc21 | false | CCC1C(C)C(C)CC2CCCC21 | C=C1Cc2nnsc2NC1=O | 193.231 | 50.436 | 1.1269 | 4 | 0 | 20 | 46.09 |
CC(=CNC(=S)NO)C1CCC=C1 | CC(=CNC(=S)NO)C1C=CCC1 | false | CCC(C)CCC(C)C1CCCC1 | C1=CCCC1 | 198.291 | 56.2769 | 1.7097 | 2 | 3 | 27 | 44.29 |
NS(=O)(=O)CC(OC(=O)C=C)C=C | C=CC(=O)OC(C=C)CS(N)(=O)=O | false | CCC(C)CC(CC)CC(C)(C)C | 205.235 | 48.2482 | -0.4413 | 4 | 1 | 24 | 86.46 |
|
CCCN1C(=O)CC2NC2S1(=O)=O | CCCN1C(=O)CC2NC2S1(=O)=O | true | CCCC1C(C)CC2CC2C1(C)C | O=C1CC2NC2S(=O)(=O)N1 | 204.251 | 46.2525 | -0.7436 | 4 | 1 | 25 | 76.39 |
CC1=C(O)C(=N)N(N1)S(=O)(=O)CO | Cc1[nH]n(S(=O)(=O)CO)c(=N)c1O | false | CCC(C)(C)C1CC(C)C(C)C1C | N=c1cc[nH][nH]1 | 207.211 | 42.4428 | -1.56261 | 6 | 4 | 22 | 119.17 |
CC(C)=CCOC1CS(=O)(=O)NO1 | CC(C)=CCOC1CS(=O)(=O)NO1 | true | CC(C)CCCC1CCC(C)(C)C1 | O=S1(=O)CCON1 | 207.251 | 47.1785 | 0.1599 | 4 | 1 | 26 | 64.63 |
CC1C(CN(C1CO)C(N)=S)C=O | CC1C(C=O)CN(C(N)=S)C1CO | false | CCC1CC(C(C)C)C(CC)C1C | C1CCNC1 | 202.279 | 53.0832 | -0.6423 | 3 | 2 | 27 | 66.56 |
CC(C=NO)=C(C)S(=O)(=O)C(N)=N | CC(C=NO)=C(C)S(=O)(=O)C(=N)N | false | CCCC(C)C(C)C(C)(C)C(C)C | 205.239 | 49.4864 | 0.04857 | 5 | 3 | 24 | 116.6 |
|
COCC(C=O)C1=CSC(N1)=NC | CN=c1[nH]c(C(C=O)COC)cs1 | false | CCCC(CC)C1CCC(CC)C1 | N=c1[nH]ccs1 | 200.263 | 50.8377 | 0.5356 | 4 | 1 | 25 | 54.45 |
ON=C1CCN2N1CC1=C2N=CS1 | ON=C1CCN2c3ncsc3CN12 | false | CCC1CCC2C3CCCC3CC12 | N=C1CCN2c3ncsc3CN12 | 196.235 | 48.8415 | 0.8715 | 5 | 1 | 21 | 51.96 |
NC(=O)CC1=C(NC(N)=O)SC=C1 | NC(=O)Cc1ccsc1NC(N)=O | false | CC(C)CC1CCCC1CC(C)C | c1ccsc1 | 199.235 | 50.4235 | 0.2665 | 3 | 3 | 22 | 98.21 |
C1C2C1C1(NCC=C1)C1=C2SN=N1 | C1=CC2(NC1)c1nnsc1C1CC12 | false | C1CC2C3CC3C3(CCCC3)C2C1 | C1=CC2(NC1)c1nnsc1C1CC12 | 191.259 | 49.5777 | 1.0099 | 4 | 1 | 22 | 37.81 |
ON1CCOC2=C(O)SC(=C2)N=C1 | Oc1sc2cc1OCCN(O)C=N2 | false | CC1CCCC2CC(CC1)CC2C | C1=Nc2cc(cs2)OCCN1 | 200.219 | 48.1233 | 1.1971 | 6 | 2 | 21 | 65.29 |
CC(=C)C1=C2SNC(=N)N2C(C)=C1 | C=C(C)c1cc(C)n2c(=N)[nH]sc12 | false | CC(C)C1CC(C)C2C(C)CCC12 | N=c1[nH]sc2cccn12 | 193.275 | 54.9244 | 2.14989 | 3 | 2 | 24 | 44.05 |
CCNC(=S)NC1=C(C)NC(O)=C1 | CCNC(=S)Nc1cc(O)[nH]c1C | false | CCCC(C)CC1CC(C)CC1C | c1cc[nH]c1 | 199.279 | 57.0919 | 1.33502 | 2 | 4 | 26 | 60.08 |
OC1=C(Cl)C(=CO1)C1=CCC(=O)C1 | O=C1CC=C(c2coc(O)c2Cl)C1 | false | CC1CCC(C2CCC(C)C2C)C1 | O=C1CC=C(c2ccoc2)C1 | 198.605 | 47.6008 | 2.3849 | 3 | 1 | 20 | 50.44 |
CC1C2=C(CS1(=O)=O)C(CO)=CO2 | CC1c2occ(CO)c2CS1(=O)=O | false | CCC1CCC2C1CC(C)(C)C2C | O=S1(=O)Cc2ccoc2C1 | 202.231 | 45.6696 | 0.7613 | 4 | 1 | 23 | 67.51 |
COC=C1CN(O)C(=S)NC1C=O | COC=C1CN(O)C(=S)NC1C=O | true | CCCC1CC(C)C(C)CC1CC | C=C1CNC(=S)NC1 | 202.235 | 49.1702 | -0.3365 | 4 | 2 | 23 | 61.8 |
C=CC1=C2C(=NS1)C1CC1S2(=O)=O | C=Cc1snc2c1S(=O)(=O)C1CC21 | false | CCC1CCC2C3CC3C(C)(C)C12 | O=S1(=O)c2csnc2C2CC21 | 213.283 | 50.5368 | 1.4293 | 4 | 0 | 20 | 47.03 |
CC1=CN(C(N)=S)C(=O)C(O)C1O | CC1=CN(C(N)=S)C(=O)C(O)C1O | true | CC(C)C1CC(C)C(C)C(C)C1C | O=C1CCC=CN1 | 202.235 | 49.402 | -1.3022 | 4 | 3 | 23 | 86.79 |
CC=CN(C=O)C=NNS(C)(=O)=O | CC=CN(C=O)C=NNS(C)(=O)=O | true | CCCC(CC)CCCC(C)(C)C | 205.239 | 49.1885 | -0.5291 | 4 | 1 | 24 | 78.84 |
|
CC(=O)NC1=CC(Cl)=C(NC=O)N1 | CC(=O)Nc1cc(Cl)c(NC=O)[nH]1 | false | CCCC1CC(CC(C)C)CC1C | c1cc[nH]c1 | 201.613 | 49.7931 | 1.1948 | 2 | 3 | 21 | 73.99 |
CC12CCCCC1ONC(=S)NO2 | CC12CCCCC1ONC(=S)NO2 | true | CC1CCC2CCCCC2(C)CC1 | S=C1NOC2CCCCC2ON1 | 202.279 | 51.7004 | 1.0286 | 3 | 2 | 27 | 42.52 |
CC(=N)NC1CC1(C)CS(O)(=O)=O | CC(=N)NC1CC1(C)CS(=O)(=O)O | false | CC(C)CC1CC1(C)CC(C)(C)C | C1CC1 | 206.267 | 49.464 | 0.23957 | 3 | 3 | 27 | 90.25 |
CNC1(C(C)CC1O)C1=CC=CS1 | CNC1(c2cccs2)C(C)CC1O | false | CCC1(C2CCCC2)C(C)CC1C | c1csc(C2CCC2)c1 | 197.303 | 54.8445 | 1.5635 | 3 | 2 | 28 | 32.26 |
CC1=CNC2=C1SC(=C2)C(=O)NO | Cc1c[nH]c2cc(C(=O)NO)sc12 | false | CCC(C)C1CC2CCC(C)C2C1 | c1cc2sccc2[nH]1 | 196.231 | 50.1654 | 1.65682 | 3 | 3 | 21 | 65.12 |
CN1CC2(C)C(C=CC=O)N2C1=S | CN1CC2(C)C(C=CC=O)N2C1=S | true | CCCCC1C2C(C)C(C)CC12C | S=C1NCC2CN12 | 196.275 | 54.464 | 0.4147 | 2 | 0 | 25 | 23.32 |
OC1CC2OCC1(O)C=CS2(=O)=O | O=S1(=O)C=CC2(O)COC1CC2O | false | CC1CC2CCC1(C)CCC2(C)C | O=S1(=O)C=CC2CCC1OC2 | 206.219 | 43.3734 | -1.2331 | 5 | 2 | 23 | 83.83 |
CC1C2(CO)CC2(C)N(C)S1(=O)=O | CC1C2(CO)CC2(C)N(C)S1(=O)=O | true | CCC12CC1(C)C(C)C(C)(C)C2C | O=S1(=O)CC2CC2N1 | 205.279 | 48.6856 | -0.2088 | 3 | 1 | 28 | 57.61 |
CCOCON1CC(=C)N(O)C1=S | C=C1CN(OCOCC)C(=S)N1O | false | CCCCCC1CC(C)C(C)C1C | C=C1CNC(=S)N1 | 204.251 | 49.6475 | 0.7174 | 4 | 1 | 25 | 45.17 |
CC1=C2SN=C(C=C)N2C(S1)=NN | C=Cc1nsc2c(C)sc(=NN)n12 | false | CCC1CCC2C(C)CC(CC)C12 | N=c1scc2sncn12 | 212.303 | 55.5244 | 1.18312 | 6 | 1 | 21 | 55.68 |
CCS(=O)(=O)C1CN2CC3C(C2)N13 | CCS(=O)(=O)C1CN2CC3C(C2)N31 | false | CCC(C)(C)C1CC2CC3C(C2)C31 | C1CN2C3CN1CC32 | 202.279 | 49.1038 | -0.8708 | 4 | 0 | 27 | 40.39 |
CONC1=NC2=C(Cl)C=CC=C2O1 | CONc1nc2c(Cl)cccc2o1 | false | CCCC1CC2CCCC(C)C2C1 | c1ccc2ocnc2c1 | 198.609 | 49.6507 | 2.4545 | 4 | 1 | 20 | 47.29 |
NC1=C(OC=N1)C1=CCS(=O)(=O)O1 | Nc1ncoc1C1=CCS(=O)(=O)O1 | false | CC1CCCC1C1CCC(C)(C)C1 | O=S1(=O)CC=C(c2cnco2)O1 | 202.191 | 43.7642 | -0.0423 | 6 | 1 | 19 | 95.42 |
CS(=O)(=O)NC(=C)C(N)C(O)C=C | C=CC(O)C(N)C(=C)NS(C)(=O)=O | false | CCC(C)C(C)C(C)CC(C)(C)C | 206.267 | 51.2987 | -1.0765 | 4 | 3 | 27 | 92.42 |
|
CCC#CCCOCC1=NSC=N1 | CCC#CCCOCc1ncsn1 | false | CCCCCCCCC1CCCC1 | c1ncsn1 | 196.275 | 52.249 | 1.8582 | 4 | 0 | 25 | 35.01 |
C=C1CS(=O)(=O)C=C1NC1CCC1 | C=C1CS(=O)(=O)C=C1NC1CCC1 | true | CC1CC(C)(C)CC1CC1CCC1 | C=C1CS(=O)(=O)C=C1NC1CCC1 | 199.275 | 51.7845 | 0.9545 | 3 | 1 | 26 | 46.17 |
CN1C2CNC(C1=N)S(=O)(=O)CC2 | CN1C(=N)C2NCC1CCS2(=O)=O | false | CC1C2CCC(C1C)C(C)(C)CC2 | N=C1NC2CCS(=O)(=O)C1NC2 | 203.267 | 49.4722 | -0.98813 | 4 | 2 | 26 | 73.26 |
NCC1C(O)C2C1N=C1SN=CN21 | NCC1C(O)C2C1N=C1SN=CN12 | false | CCC1C(C)C2C3CCCC3CC12 | C1=NSC2=NC3CCC3N12 | 198.251 | 51.4842 | -0.9653 | 6 | 2 | 23 | 74.21 |
CCN1C=C(Cl)C2=C(SC=N2)C1=O | CCn1cc(Cl)c2ncsc2c1=O | false | CCC1CC(C)C2CCCC2C1C | O=c1[nH]ccc2ncsc12 | 214.677 | 54.564 | 2.1313 | 4 | 0 | 20 | 34.89 |
C=NN1CC2(CCC(=C)C2)NC1=S | C=NN1CC2(CCC(=C)C2)NC1=S | true | CCC1CC2(CCC(C)C2)CC1C | C=C1CCC2(CNC(=S)N2)C1 | 195.291 | 57.7107 | 1.271 | 2 | 1 | 26 | 27.63 |
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