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=NSN2CC(C)(O)CNN=C12 | CC1=NSN2CC(C)(O)CNN=C12 | true | CC1CCC2CC(C)(C)CCCC12 | C1=NSN2CCCNN=C12 | 200.267 | 53.4675 | -0.0062 | 6 | 2 | 25 | 60.22 |
OC1C2NC2CC2=C(SN=N2)C1O | OC1c2snnc2CC2NC2C1O | false | CC1C(C)C2CC2CC2CCCC21 | C1CC2NC2Cc2nnsc21 | 199.235 | 45.2913 | -1.1711 | 6 | 3 | 22 | 88.18 |
CCC(CN)ON(C)C(=S)NN=C | C=NNC(=S)N(C)OC(CC)CN | false | CCCC(C)C(C)CC(CC)CC | 204.299 | 57.2641 | 0.0772 | 4 | 2 | 29 | 62.88 |
|
CC(=CCC=C)C1=NNS(=O)(=O)C1 | C=CCC=C(C)C1=NNS(=O)(=O)C1 | false | CCCCC(C)C1CCC(C)(C)C1 | O=S1(=O)CC=NN1 | 200.263 | 52.9285 | 0.7978 | 3 | 1 | 25 | 58.53 |
OCCC1=C(C=NS1)C(C=C)C=O | C=CC(C=O)c1cnsc1CCO | false | CCCC1CCCC1C(CC)CC | c1cnsc1 | 197.259 | 51.9058 | 1.1464 | 4 | 1 | 24 | 50.19 |
CCC(=C)CC=CCC1=CSC=N1 | C=C(CC)CC=CCc1cscn1 | false | CCC(C)CCCCC1CCCC1 | c1cscn1 | 193.315 | 59.006 | 3.5981 | 2 | 0 | 28 | 12.89 |
CC1CON=CC(=CS1(=O)=O)C#C | C#CC1=CS(=O)(=O)C(C)CON=C1 | false | CCC1CCCCC(C)C(C)(C)C1 | O=S1(=O)C=CC=NOCC1 | 199.231 | 49.7418 | 0.3228 | 4 | 0 | 22 | 55.73 |
CC1CC(N)S(=O)(=O)N(C)N=C1C | CC1=NN(C)S(=O)(=O)C(N)CC1C | false | CC1CC(C)C(C)(C)C(C)CC1C | O=S1(=O)CCCC=NN1 | 205.283 | 51.5482 | -0.0515 | 4 | 1 | 28 | 75.76 |
CNC(=O)C1=C(O)C(=CS1)N(C)C | CNC(=O)c1scc(N(C)C)c1O | false | CCC(C)C1CCC(C(C)C)C1C | c1ccsc1 | 200.263 | 53.701 | 0.8793 | 4 | 2 | 25 | 52.57 |
CCC(=CN=CNO)S(=O)(=O)C=O | CCC(=CN=CNO)S(=O)(=O)C=O | true | CCCCCC(CC)C(C)(C)CC | 206.223 | 47.4585 | -0.1501 | 5 | 2 | 23 | 95.83 |
|
COC(=C)C1=COS(=O)(=O)C2OC12 | C=C(OC)C1=COS(=O)(=O)C2OC12 | false | CCC(C)C1CCC(C)(C)C2CC12 | O=S1(=O)OC=CC2OC21 | 204.203 | 42.8978 | 0.1153 | 5 | 0 | 21 | 65.13 |
CC(O)COCC(C)CNC(N)=S | CC(O)COCC(C)CNC(N)=S | true | CC(C)CCCC(C)CCC(C)C | 206.311 | 56.4519 | -0.1469 | 3 | 3 | 31 | 67.51 |
|
CNN1CCC(C)S(=O)(=O)NC1=N | CNN1CCC(C)S(=O)(=O)NC1=N | true | CCC1CCC(C)C(C)(C)CC1C | N=C1NCCCS(=O)(=O)N1 | 206.271 | 49.6269 | -0.93083 | 4 | 3 | 27 | 85.29 |
CC(C)=C(C=C)C1=NSC=C1C#N | C=CC(=C(C)C)c1nscc1C#N | false | CCC1CCCC1C(CC)C(C)C | c1cnsc1 | 190.271 | 55.294 | 2.99418 | 3 | 0 | 23 | 36.68 |
CC(O)CC1=C(SC=C1)C(=O)CO | CC(O)Cc1ccsc1C(=O)CO | false | CCC(C)C1CCCC1CC(C)C | c1ccsc1 | 200.259 | 51.1201 | 0.8464 | 4 | 2 | 25 | 57.53 |
OCC(=C)C(OC1=NSN=N1)C#C | C#CC(Oc1nnsn1)C(=C)CO | false | CCC(C)C(CC)CC1CCCC1 | c1nnsn1 | 197.219 | 47.1788 | -0.1378 | 6 | 1 | 20 | 68.13 |
CNC1=NC(CCC(=C)C=O)=NS1 | C=C(C=O)CCc1nsc(NC)n1 | false | CCC(C)CCC1CCC(CC)C1 | c1ncsn1 | 197.263 | 52.9807 | 1.2675 | 5 | 1 | 24 | 54.88 |
CNC(=O)C1NC(=S)N(O)C2CC12 | CNC(=O)C1NC(=S)N(O)C2CC12 | true | CCC(C)C1CC(C)C(C)C2CC12 | S=C1NCC2CC2N1 | 201.251 | 49.1089 | -0.9312 | 3 | 3 | 24 | 64.6 |
CC1C2=NN=C(S2)C=CC#CC1=C | C=C1C#CC=Cc2nnc(s2)C1C | false | CC1CCCCC2CCC(C2)C1C | C=C1C#CC=Cc2nnc(s2)C1 | 188.255 | 54.274 | 2.228 | 3 | 0 | 21 | 25.78 |
CC(C)(CO)NS(=O)(=O)N(N)C=C | C=CN(N)S(=O)(=O)NC(C)(C)CO | false | CCC(C)C(C)(C)CC(C)(C)CC | 209.271 | 49.4437 | -1.0891 | 4 | 3 | 28 | 95.66 |
|
CC1NCC1(O)C1=CC(Cl)=C(C)N1 | Cc1[nH]c(C2(O)CNC2C)cc1Cl | false | CC1CC(C2(C)CCC2C)CC1C | c1c[nH]c(C2CNC2)c1 | 200.669 | 51.9012 | 1.15582 | 2 | 3 | 26 | 48.05 |
ON1C(C=O)C2CN2C=CS1(=O)=O | O=CC1C2CN2C=CS(=O)(=O)N1O | false | CCC1C2CC2CCC(C)(C)C1C | O=S1(=O)C=CN2CC2CN1 | 204.207 | 42.0313 | -1.2561 | 5 | 1 | 21 | 77.69 |
CC1=NSC2=C1C=CN(O2)C(N)=S | Cc1nsc2c1C=CN(C(N)=S)O2 | false | CC(C)C1CCC2C(C)CCC2C1 | C1=Cc2cnsc2ON1 | 213.287 | 55.1374 | 1.27522 | 4 | 1 | 20 | 51.38 |
OS(=O)(=O)CCC=CC1CCC1=O | O=C1CCC1C=CCCS(=O)(=O)O | false | CC1CCC1CCCCC(C)(C)C | O=C1CCC1 | 204.247 | 47.9036 | 0.7996 | 3 | 1 | 25 | 71.44 |
CC1NC2C1C(C)=CC1=C2C=CS1 | CC1=Cc2sccc2C2NC(C)C12 | false | CC1CC2CCCC2C2CC(C)C12 | C1=CC2CNC2c2ccsc21 | 191.299 | 56.7987 | 2.814 | 2 | 1 | 26 | 12.03 |
CCC(C=O)=CC(=C)S(=O)(=O)C#N | C=C(C=C(C=O)CC)S(=O)(=O)C#N | false | CCC(CC)CC(C)C(C)(C)CC | 199.231 | 48.1108 | 0.93128 | 4 | 0 | 22 | 75 |
|
NC1=C(N)C2=C(S1)C(O)COC=C2 | Nc1sc2c(c1N)C=COCC2O | false | CC1CC2C(C)CCCCC2C1C | C1=Cc2ccsc2CCO1 | 198.247 | 53.0896 | 0.9468 | 5 | 3 | 23 | 81.5 |
CC=NNC=CC(=O)C1=CC=CS1 | CC=NNC=CC(=O)c1cccs1 | false | CCCCCCC(C)C1CCCC1 | c1ccsc1 | 194.259 | 55.0912 | 2.0398 | 4 | 1 | 23 | 41.46 |
OC1C=CC2=C1C1=C(C2)C(Cl)=CS1 | OC1C=CC2=C1c1scc(Cl)c1C2 | false | CC1CCC2C1CC1CCC(C)C12 | C1=CC2=C(C1)c1sccc1C2 | 210.685 | 55.0998 | 2.6419 | 2 | 1 | 20 | 20.23 |
OC12C3CC1C1(O)C(O3)C2S1(=O)=O | O=S1(=O)C2C3OC4CC(C42O)C31O | false | CC12C3CC4C1C(C)(C)C4(C)C2C3 | O=S1(=O)C2C3CC4OC2C1C43 | 204.203 | 39.3754 | -1.996 | 5 | 2 | 21 | 83.83 |
OCC1(CO1)C1CC2=NSN=C2C1 | OCC1(C2Cc3nsnc3C2)CO1 | false | CCC1(C2CC3CCCC3C2)CC1 | C1c2nsnc2CC1C1CO1 | 198.247 | 46.5758 | 0.0142 | 5 | 1 | 23 | 58.54 |
CCC1=CN(O)C2=C1C(=N)N(N)S2 | CCc1cn(O)c2sn(N)c(=N)c12 | false | CCC1CC(C)C2CC(C)C(C)C12 | N=c1[nH]sc2[nH]ccc12 | 198.251 | 50.3726 | 0.49727 | 6 | 3 | 23 | 79.96 |
CCC1NC(=S)NC(C)C1(C)C#N | CCC1NC(=S)NC(C)C1(C)C#N | true | CCC1CC(C)CC(C)C1(C)CC | S=C1NCCCN1 | 197.307 | 56.1304 | 1.16108 | 2 | 2 | 28 | 47.85 |
NC1=C2COC(=O)CCOC(S2)=C1 | Nc1cc2sc1COC(=O)CCO2 | false | CC1CCCC2CC(C)C(CC1)C2 | O=C1CCOc2ccc(s2)CO1 | 199.231 | 48.6394 | 1.156 | 5 | 1 | 22 | 61.55 |
OC(C#CC=NN=C)C1=CSN=N1 | C=NN=CC#CC(O)c1csnn1 | false | CCCCCCC(C)C1CCCC1 | c1csnn1 | 194.219 | 50.6858 | 0.2613 | 6 | 1 | 19 | 70.73 |
CCNC12CC(NS(=O)(=O)C1)C2N | CCNC12CC(NS(=O)(=O)C1)C2N | true | CCCC12CC(CC(C)(C)C1)C2C | O=S1(=O)CC2CC(C2)N1 | 205.283 | 49.7106 | -1.6327 | 4 | 3 | 28 | 84.22 |
CCN(NC=CC#N)S(=O)(=O)CC | CCN(NC=CC#N)S(=O)(=O)CC | true | CCCCCC(CC)C(C)(C)CC | 203.267 | 49.7295 | 0.19988 | 4 | 1 | 26 | 73.2 |
|
COC=CC1(O)CC1CNC(N)=S | COC=CC1(O)CC1CNC(N)=S | true | CCCCC1(C)CC1CCC(C)C | C1CC1 | 202.279 | 53.9939 | -0.2693 | 3 | 3 | 27 | 67.51 |
NN1C2=NCC=CC2C=CS1(=O)=O | NN1C2=NCC=CC2C=CS1(=O)=O | true | CC1C2CCCCC2CCC1(C)C | O=S1(=O)C=CC2C=CCN=C2N1 | 199.235 | 49.0182 | -0.3963 | 4 | 1 | 22 | 75.76 |
CC1=C2CNS(=O)(=O)C2C(=C1)C#C | C#CC1=CC(C)=C2CNS(=O)(=O)C12 | false | CCC1CC(C)C2CCC(C)(C)C12 | O=S1(=O)NCC2=CC=CC21 | 195.243 | 50.3265 | 0.1777 | 2 | 1 | 22 | 46.17 |
COC(C)(C(C)C)C1=C(C)SN=N1 | COC(C)(c1nnsc1C)C(C)C | false | CCC(C)(C(C)C)C1CCCC1C | c1csnn1 | 200.307 | 53.845 | 2.36412 | 4 | 0 | 29 | 35.01 |
NC1=CSN=C1C1OC(=C)CC=C1 | C=C1CC=CC(c2nscc2N)O1 | false | CC1CCCC(C2CCCC2C)C1 | C=C1CC=CC(c2ccsn2)O1 | 194.259 | 53.2494 | 2.2566 | 4 | 1 | 23 | 48.14 |
C1CC1C1=CC2=C(SN=N2)N=CN1 | C1=Nc2snnc2C=C(C2CC2)N1 | false | C1CC2CCCC(C3CC3)CC2C1 | C1=Nc2snnc2C=C(C2CC2)N1 | 192.247 | 51.8977 | 1.552 | 5 | 1 | 21 | 50.17 |
CC(O)(C1CN1)C1=CC=CS1(=O)=O | CC(O)(C1=CC=CS1(=O)=O)C1CN1 | false | CC1(C)CCCC1C(C)(C)C1CC1 | O=S1(=O)C=CC=C1CC1CN1 | 201.247 | 48.5573 | -0.4648 | 4 | 2 | 24 | 76.31 |
NCC1(CN)OS(=O)(=O)CC2NC12 | NCC1(CN)OS(=O)(=O)CC2NC21 | false | CCC1(CC)CC(C)(C)CC2CC21 | O=S1(=O)CC2NC2CO1 | 207.255 | 46.4233 | -2.657 | 6 | 3 | 26 | 117.35 |
CNCC1C2CN1CC1=C2N=NS1 | CNCC1C2CN1Cc1snnc12 | false | CCCC1C2CC3CCCC3C1C2 | C1c2snnc2C2CN1C2 | 196.279 | 50.7747 | 0.0389 | 5 | 1 | 25 | 41.05 |
NC(=S)NCC(CC1CO1)=CC#N | N#CC=C(CNC(N)=S)CC1CO1 | false | CCCC(CCC(C)C)CC1CC1 | C1CO1 | 197.263 | 52.8411 | 0.05848 | 3 | 2 | 24 | 74.37 |
CC1(CC2CC2)C2CC1S(=O)(=O)N2 | CC1(CC2CC2)C2CC1S(=O)(=O)N2 | true | CC1(C)CC2CC1C2(C)CC1CC1 | O=S1(=O)NC2CC1C2CC1CC1 | 201.291 | 49.6965 | 0.8667 | 2 | 1 | 28 | 46.17 |
CS(=O)(=O)C(=O)C(=C)CC(=O)CO | C=C(CC(=O)CO)C(=O)S(C)(=O)=O | false | CCC(C)CC(C)C(C)C(C)(C)C | 206.219 | 45.7006 | -0.9347 | 5 | 1 | 23 | 88.51 |
|
NC1=C2CNN=C2OC2=C1SC=C2 | NC1=C2CNN=C2Oc2ccsc21 | false | CC1C2CCCC2CC2CCCC21 | C1=C2CNN=C2Oc2ccsc21 | 193.231 | 51.4921 | 0.727 | 5 | 2 | 20 | 59.64 |
NC(=S)NC1C2CC(OC12)C1CO1 | NC(=S)NC1C2CC(C3CO3)OC21 | false | CC(C)CC1C2CC(C3CC3)CC12 | C1C2CC(C3CO3)OC12 | 200.263 | 50.2171 | -0.6257 | 3 | 2 | 25 | 59.81 |
NN=C1CN2C=C(Cl)C(C#C)=C2O1 | C#Cc1c(Cl)cn2c1OC(=NN)C2 | false | CCC1CC2CC(C)C(CC)C2C1 | N=C1Cn2cccc2O1 | 195.609 | 49.6274 | 0.7874 | 4 | 1 | 19 | 52.54 |
O=C1NC2=C(NCCNC3CC23)S1 | O=c1[nH]c2c(s1)NCCNC1CC21 | false | CC1CC2CCCCC3CC3C2C1 | O=c1[nH]c2c(s1)NCCNC1CC21 | 197.263 | 52.5781 | 0.3074 | 4 | 3 | 24 | 56.92 |
CC(=O)NC1(CC=CC1)S(C)(=O)=O | CC(=O)NC1(S(C)(=O)=O)CC=CC1 | false | CC(C)CC1(C(C)(C)C)CCCC1 | C1=CCCC1 | 203.263 | 49.7655 | 0.2134 | 3 | 1 | 26 | 63.24 |
CC1(C)CC2=C(NC=C2)NC(=S)N1 | CC1(C)Cc2cc[nH]c2NC(=S)N1 | false | CC1CC2CCCC2CC(C)(C)C1 | S=C1NCCc2cc[nH]c2N1 | 195.291 | 57.9321 | 1.6358 | 1 | 3 | 26 | 39.85 |
OC12CC3NS(=O)(=O)NC(C1)C3C2 | O=S1(=O)NC2CC3(O)CC(N1)C2C3 | false | CC1(C)CC2CC3(C)CC(C1)C2C3 | O=S1(=O)NC2CC3CC(N1)C2C3 | 204.251 | 45.058 | -1.294 | 3 | 3 | 25 | 78.43 |
CC1CC(=CC2=C1C=C(C)S2)C#C | C#CC1=Cc2sc(C)cc2C(C)C1 | false | CCC1CC(C)C2CC(C)CC2C1 | C1=Cc2sccc2CC1 | 188.295 | 58.898 | 3.58032 | 1 | 0 | 25 | 0 |
CCC1(COS(=O)(=O)C1)C#CC=O | CCC1(C#CC=O)COS(=O)(=O)C1 | false | CCCCC1(CC)CCC(C)(C)C1 | O=S1(=O)CCCO1 | 202.231 | 46.3028 | -0.0549 | 4 | 0 | 23 | 60.44 |
CN1CC(CCS1(=O)=O)=CCC#C | C#CCC=C1CCS(=O)(=O)N(C)C1 | false | CCCCC1CCC(C)(C)C(C)C1 | C=C1CCS(=O)(=O)NC1 | 199.275 | 52.5668 | 0.6014 | 2 | 0 | 26 | 37.38 |
CCC(C)(OC)C1=C2CNC2=CS1 | CCC(C)(OC)c1scc2c1CN2 | false | CCC(C)(CC)C1CCC2CCC21 | c1scc2c1CN2 | 197.303 | 56.2977 | 2.9452 | 3 | 1 | 28 | 21.26 |
CCOC12CC1C1=NSC(=O)N1O2 | CCOC12CC1c1nsc(=O)n1O2 | false | CCCC12CC3C(C)CCC3C1C2 | O=c1snc2n1OC1CC21 | 200.219 | 44.669 | -0.0329 | 6 | 0 | 21 | 53.35 |
CCC1CC=C(C1C)C1=NN=CS1 | CCC1CC=C(c2nncs2)C1C | false | CCC1CCC(C2CCCC2)C1C | C1=C(c2nncs2)CCC1 | 194.303 | 55.448 | 2.9875 | 3 | 0 | 27 | 25.78 |
CS(=O)(=O)OCCC1CC1OC=O | CS(=O)(=O)OCCC1CC1OC=O | true | CCCC1CC1CCCC(C)(C)C | C1CC1 | 208.235 | 44.4568 | -0.0858 | 5 | 0 | 25 | 69.67 |
OCC1CC=C(C=C)S(=O)(=O)C1=C | C=CC1=CCC(CO)C(=C)S1(=O)=O | false | CCC1CCC(CC)C(C)(C)C1C | C=C1CCC=CS1(=O)=O | 200.259 | 51.5326 | 0.997 | 3 | 1 | 25 | 54.37 |
CC#CCC#CC(C)=NNC(N)=S | CC#CCC#CC(C)=NNC(N)=S | true | CCCCCCC(C)CCC(C)C | 193.275 | 58.8731 | 0.6123 | 2 | 2 | 24 | 50.41 |
|
CN=C1NNC(C=C)(C#C)S1(=O)=O | C#CC1(C=C)NNC(=NC)S1(=O)=O | false | CCC1CCC(CC)(CC)C1(C)C | N=C1NNCS1(=O)=O | 199.235 | 50.3112 | -0.9897 | 4 | 2 | 22 | 70.56 |
CCCC1=CNC(=S)N(C)C1C#N | CCCC1=CNC(=S)N(C)C1C#N | true | CCCC1CCC(C)C(C)C1CC | S=C1NC=CCN1 | 195.291 | 55.8887 | 1.38248 | 2 | 1 | 26 | 39.06 |
CCC1=CCC2=C1NC(S2)=NNC | CCC1=CCc2sc(=NNC)[nH]c21 | false | CCCC1CC2CCC(CC)C2C1 | N=c1[nH]c2c(s1)CC=C2 | 195.291 | 55.2644 | 1.4608 | 3 | 2 | 26 | 40.18 |
ONC1=NC(CCC#C)=CC=C1Cl | C#CCCc1ccc(Cl)c(NO)n1 | false | CCCCC1CCC(C)C(CC)C1 | c1ccncc1 | 196.637 | 51.8102 | 2.1019 | 3 | 2 | 22 | 45.15 |
CC1=C(OC(N)=O)OC2=C1SC=N2 | Cc1c(OC(N)=O)oc2ncsc12 | false | CC(C)CC1CC2CCCC2C1C | c1cc2scnc2o1 | 198.203 | 46.8344 | 1.65522 | 5 | 1 | 19 | 78.35 |
CNC(C(=C)CO)C1=NSN=C1N | C=C(CO)C(NC)c1nsnc1N | false | CCC(C)C(CC)C1CCCC1C | c1cnsn1 | 200.267 | 52.3479 | -0.0707 | 6 | 3 | 25 | 84.06 |
CC(C)=COC1C(=O)COS1(=O)=O | CC(C)=COC1C(=O)COS1(=O)=O | true | CC(C)CCC1C(C)CCC1(C)C | O=C1COS(=O)(=O)C1 | 206.219 | 44.1828 | 0.1819 | 5 | 0 | 23 | 69.67 |
OCC1=C(OC=C)SC(C=NO)=N1 | C=COc1sc(C=NO)nc1CO | false | CCCC1CC(CC)C(CCC)C1 | c1cscn1 | 200.219 | 48.2423 | 0.9658 | 6 | 2 | 21 | 74.94 |
CC1NCC1(N)C1C=CNS1(=O)=O | CC1NCC1(N)C1C=CNS1(=O)=O | true | CC1CCC1(C)C1CCCC1(C)C | O=S1(=O)NC=CC1C1CNC1 | 203.267 | 49.3666 | -1.5091 | 4 | 3 | 26 | 84.22 |
CN1C(C=O)C2C(=O)CC1S2(=O)=O | CN1C(C=O)C2C(=O)CC1S2(=O)=O | true | CCC1C(C)C2CC(C)C1C2(C)C | O=C1CC2NCC1S2(=O)=O | 203.219 | 43.7348 | -1.4184 | 5 | 0 | 22 | 71.52 |
CC1=C(NC(=O)S1)C=CC#CC=O | Cc1sc(=O)[nH]c1C=CC#CC=O | false | CCCCCCC1CC(C)CC1C | O=c1[nH]ccs1 | 193.227 | 52.5507 | 0.96032 | 3 | 1 | 20 | 49.93 |
CC(O)CNC1=C2SC=CC2=CN1 | CC(O)CNc1[nH]cc2ccsc12 | false | CC(C)CCC1CCC2CCCC21 | c1cc2c[nH]cc2s1 | 196.275 | 56.3462 | 2.0221 | 3 | 3 | 25 | 48.05 |
COCON1C(C)C=NN(C)C1=S | COCON1C(=S)N(C)N=CC1C | false | CCCCC1C(C)CCC(C)C1C | S=C1NCC=NN1 | 203.267 | 53.115 | 0.4285 | 4 | 0 | 26 | 37.3 |
C=C(C1CN1)N1CC(=O)ONC1=S | C=C(C1CN1)N1CC(=O)ONC1=S | true | CC1CCC(C)C(C(C)C2CC2)C1 | C=C(C1CN1)N1CC(=O)ONC1=S | 199.235 | 49.4624 | -0.8798 | 4 | 2 | 22 | 63.51 |
OC1C(CC1(O)C=C)C1=CN=NS1 | C=CC1(O)CC(c2cnns2)C1O | false | CCC1(C)CC(C2CCCC2)C1C | c1nnsc1C1CCC1 | 198.247 | 48.4206 | 0.3034 | 5 | 2 | 23 | 66.24 |
OCC1CC(O)C(O1)C1=CSC=N1 | OCC1CC(O)C(c2cscn2)O1 | false | CCC1CC(C)C(C2CCCC2)C1 | c1nc(C2CCCO2)cs1 | 201.247 | 47.4376 | 0.3263 | 5 | 2 | 24 | 62.58 |
CC=CC1=NN(C)C(=S)N(C)C1C | CC=CC1=NN(C)C(=S)N(C)C1C | true | CCCC1CC(C)C(C)C(C)C1C | S=C1NCC=NN1 | 197.307 | 59.835 | 1.4691 | 2 | 0 | 28 | 18.84 |
OC12C=CC3CNS(=O)(=O)C1CC23 | O=S1(=O)NCC2C=CC3(O)C2CC31 | false | CC1(C)CCC2CCC3(C)C2CC13 | O=S1(=O)NCC2C=CC3C2CC31 | 201.247 | 46.3973 | -0.775 | 3 | 2 | 24 | 66.4 |
OCC12CNC(=S)N1C=CCC2=C | C=C1CC=CN2C(=S)NCC12CO | false | CCC12CCC(C)C1CCCC2C | C=C1CC=CN2C(=S)NCC12 | 196.275 | 55.1535 | 0.3812 | 2 | 2 | 25 | 35.5 |
CN1CCC11CCC2=C1SNC2=O | CN1CCC12CCc1c2s[nH]c1=O | false | CC1CCC2C1CCC21CCC1C | O=c1[nH]sc2c1CCC21CCN1 | 196.275 | 52.1857 | 0.9134 | 3 | 1 | 25 | 36.1 |
OC12C3OC(CC3S1(=O)=O)C2C#N | N#CC1C2CC3C(O2)C1(O)S3(=O)=O | false | CCC1C2CC3C(C2)C1(C)C3(C)C | O=S1(=O)C2CC3CC1C2O3 | 201.203 | 40.0386 | -1.21712 | 5 | 1 | 20 | 87.39 |
CC1=NC(=O)C(=CCN)S(=O)(=O)O1 | CC1=NC(=O)C(=CCN)S(=O)(=O)O1 | true | CCCC1C(C)CC(C)CC1(C)C | C=C1C(=O)N=COS1(=O)=O | 204.207 | 45.2582 | -0.866 | 5 | 1 | 21 | 98.82 |
NC1=C(C=CS1)C(=C)C1=NON=N1 | C=C(c1nnon1)c1ccsc1N | false | CC1CCCC1C(C)C1CCCC1 | C=C(c1ccsc1)c1nnon1 | 194.219 | 48.9604 | 1.1698 | 6 | 1 | 19 | 77.83 |
CC1C2N1C(=S)NNC=C2C=NO | CC1C2C(C=NO)=CNNC(=S)N12 | false | CCCC1CCCC(C)C2C(C)C12 | S=C1NNC=CC2CN12 | 198.251 | 52.3199 | -0.2043 | 4 | 3 | 23 | 59.66 |
C=CON1C=CC2=C1C(=CS2)C#C | C#Cc1csc2ccn(OC=C)c12 | false | CCCC1CCC2CCC(CC)C12 | c1cc2sccc2[nH]1 | 189.239 | 54.527 | 2.2562 | 3 | 0 | 20 | 14.16 |
CC(C)N=C1OC=C2N1SN=C2C | Cc1nsn2c(=NC(C)C)occ12 | false | CC(C)CC1CCC2C(C)CCC12 | N=c1occ2cnsn12 | 197.263 | 50.771 | 1.60632 | 5 | 0 | 24 | 42.8 |
COC1=C(C)CCCON1C(N)=S | COC1=C(C)CCCON1C(N)=S | true | CCC1C(C)CCCCC1C(C)C | C1=CNOCCC1 | 202.279 | 53.5194 | 1.1353 | 3 | 1 | 27 | 47.72 |
CC(CN)CC1=C(SC(N)=N1)C=C | C=Cc1sc(N)nc1CC(C)CN | false | CCC(C)CC1CC(C)CC1CC | c1cscn1 | 197.307 | 58.5398 | 1.5056 | 4 | 2 | 28 | 64.93 |
CC1N2CC3CC2CNC3S1(=O)=O | CC1N2CC3CC2CNC3S1(=O)=O | true | CC1C2CC3CC2CCC3C1(C)C | O=S1(=O)CN2CC3CC2CNC31 | 202.279 | 48.7735 | -0.6194 | 4 | 1 | 27 | 49.41 |
CCNN=CN1C=CC2=NSC=C12 | CCNN=Cn1ccc2nscc21 | false | CCCCCC1CCC2CCCC12 | c1cc2nscc2[nH]1 | 194.263 | 55.1767 | 1.4987 | 5 | 1 | 23 | 42.21 |
O=S(=O)(CCNC1=CSC=C1)C#C | C#CS(=O)(=O)CCNc1ccsc1 | false | CCC(C)(C)CCCC1CCCC1 | c1ccsc1 | 215.299 | 55.4285 | 1.1655 | 4 | 1 | 22 | 46.17 |
COC(=C)S(=O)(=O)C1=CNN=CN1 | C=C(OC)S(=O)(=O)C1=CNN=CN1 | false | CCC(C)C(C)(C)C1CCCCC1 | C1=CNN=CN1 | 203.223 | 47.9152 | -0.5462 | 6 | 2 | 22 | 79.79 |
CNC1C2CC1C(C)S(=O)(=O)CO2 | CNC1C2CC1C(C)S(=O)(=O)CO2 | true | CCC1C2CCC(C)(C)C(C)C1C2 | O=S1(=O)COC2CC(C2)C1 | 205.279 | 49.0765 | -0.2461 | 4 | 1 | 28 | 55.4 |
CC1=C(C=CC(O)C#C)C(N)=NS1 | C#CC(O)C=Cc1c(N)nsc1C | false | CCC(C)CCC1C(C)CCC1C | c1cnsc1 | 194.259 | 55.1372 | 1.04102 | 4 | 2 | 23 | 59.14 |
CCC1=COCC2=C(Cl)C(O)=CN12 | CCC1=COCc2c(Cl)c(O)cn21 | false | CCC1CCCC2C(C)C(C)CC12 | C1=Cn2cccc2CO1 | 199.637 | 50.4598 | 2.5857 | 3 | 1 | 23 | 34.39 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.