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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
NCC(C(O)S(=O)(=O)NO)C1CC1 | NCC(C1CC1)C(O)S(=O)(=O)NO | false | CCC(C1CC1)C(C)C(C)(C)CC | C1CC1 | 210.255 | 45.1172 | -1.4017 | 5 | 4 | 27 | 112.65 |
CN1C(=N)C2N(C=NCC2=O)C1=S | CN1C(=N)C2C(=O)CN=CN2C1=S | false | CC1CCCC2C(C)C(C)C(C)C12 | N=C1NC(=S)N2C=NCC(=O)C12 | 196.235 | 52.0807 | -0.52443 | 4 | 1 | 21 | 59.76 |
CCCOS(=O)(=O)C1=CSN=C1C | CCCOS(=O)(=O)c1csnc1C | false | CCCCC(C)(C)C1CCCC1C | c1cnsc1 | 221.303 | 50.2798 | 1.56682 | 5 | 0 | 24 | 56.26 |
CNCC(CC1=NSC=N1)N(C)C | CNCC(Cc1ncsn1)N(C)C | false | CCCC(CC1CCCC1)C(C)C | c1ncsn1 | 200.311 | 55.0147 | 0.2302 | 5 | 1 | 29 | 41.05 |
C=C1NC(=S)N(C=C1)C1=NSC=C1 | C=C1C=CN(c2ccsn2)C(=S)N1 | false | CC1CCC(C2CCCC2)C(C)C1 | C=C1C=CN(c2ccsn2)C(=S)N1 | 209.299 | 58.6067 | 1.865 | 3 | 1 | 20 | 28.16 |
NCC=CC(O)(C(N)=O)S(N)(=O)=O | NCC=CC(O)(C(N)=O)S(N)(=O)=O | true | CCCCC(C)(C(C)C)C(C)(C)C | 209.227 | 45.4458 | -3.0363 | 5 | 4 | 24 | 149.5 |
|
COC1=NC(=CS1)N(C)C1CC1C | COc1nc(N(C)C2CC2C)cs1 | false | CCC1CCC(C(C)C2CC2C)C1 | c1nc(NC2CC2)cs1 | 198.291 | 54.638 | 1.9963 | 4 | 0 | 27 | 25.36 |
CC1=C(NCC(C=C)C#N)C=NS1 | C=CC(C#N)CNc1cnsc1C | false | CCC(CC)CCC1CCCC1C | c1cnsc1 | 193.275 | 54.6407 | 2.1892 | 4 | 1 | 24 | 48.71 |
O=S1(=O)CC2(CC22CNN=C2)NN1 | O=S1(=O)CC2(CC23C=NNC3)NN1 | false | CC1(C)CCC2(C1)CC21CCCC1 | O=S1(=O)CC2(CC23C=NNC3)NN1 | 202.239 | 46.3339 | -1.8581 | 5 | 3 | 23 | 82.59 |
CC(C)C1CCS(=O)(=O)C2(CC2)N1 | CC(C)C1CCS(=O)(=O)C2(CC2)N1 | true | CC(C)C1CCC(C)(C)C2(CC2)C1 | O=S1(=O)CCCNC12CC2 | 203.307 | 52.1305 | 0.9092 | 3 | 1 | 30 | 46.17 |
CC1=C2C(C3CC2(CN)N3)=C(N)S1 | Cc1sc(N)c2c1C1(CN)CC2N1 | false | CCC12CC(C1)C1C(C)CC(C)C12 | c1scc2c1C1CC2N1 | 195.291 | 54.6945 | 0.84072 | 4 | 3 | 26 | 64.07 |
C1CC23N=C4C=CSN4NC2C3N1 | C1=CC2=NC34CCNC3C4NN2S1 | false | C1CC2CC3C4CCCC43CC2C1 | C1=CC2=NC34CCNC3C4NN2S1 | 194.263 | 52.0674 | -0.1365 | 5 | 2 | 23 | 39.66 |
CNC1CC2=NN=COC2S1(=O)=O | CNC1CC2=NN=COC2S1(=O)=O | true | CCC1CC2CCCCC2C1(C)C | O=S1(=O)CCC2=NN=COC21 | 203.223 | 47.1845 | -0.909 | 6 | 1 | 22 | 80.12 |
NC1=C2CC(CO)C2=C(S1)C1CN1 | Nc1sc(C2CN2)c2c1CC2CO | false | CCC1CC2C(C)CC(C3CC3)C12 | c1sc(C2CN2)c2c1CC2 | 196.275 | 53.0059 | 0.6066 | 4 | 3 | 25 | 68.19 |
CCCC=NNS(=O)(=O)C(C)(C)C | CCCC=NNS(=O)(=O)C(C)(C)C | true | CCCCCCC(C)(C)C(C)(C)C | 206.311 | 55.2085 | 1.4902 | 3 | 1 | 31 | 58.53 |
|
CCC1NC(=S)NC(=O)C2CC12C | CCC1NC(=S)NC(=O)C2CC12C | true | CCC1CC(C)CC(C)C2CC12C | O=C1NC(=S)NCC2CC12 | 198.291 | 54.1694 | 0.7955 | 2 | 2 | 27 | 41.13 |
CC(C)(C1CC1ON=C)S(O)(=O)=O | C=NOC1CC1C(C)(C)S(=O)(=O)O | false | CCCC1CC1C(C)(C)C(C)(C)C | C1CC1 | 207.251 | 48.1566 | 0.6735 | 4 | 1 | 26 | 75.96 |
CS(=O)(=O)C(=CC=C)C1=NN=NN1 | C=CC=C(c1nnn[nH]1)S(C)(=O)=O | false | CCCC(C1CCCC1)C(C)(C)C | c1nnn[nH]1 | 200.223 | 47.1955 | -0.2288 | 5 | 1 | 21 | 88.6 |
CC1CNC(=O)C(C1)NC(=S)NO | CC1CNC(=O)C(NC(=S)NO)C1 | false | CCC(C)CC1CC(C)CCC1C | O=C1CCCCN1 | 203.267 | 51.2346 | -0.6357 | 3 | 4 | 26 | 73.39 |
CC(N)C1=C2CONC2=C(S1)N=O | CC(N)c1sc(N=O)c2c1CON2 | false | CCC1CC(C(C)C)C2CCCC12 | c1scc2c1CON2 | 199.235 | 50.7881 | 2.0228 | 6 | 2 | 22 | 76.71 |
CC1=CC(Cl)=C(N1N)C(=N)NC=C | C=CNC(=N)c1c(Cl)cc(C)n1N | false | CCCC(C)C1C(C)CC(C)C1C | c1cc[nH]c1 | 198.657 | 54.4908 | 1.22219 | 3 | 3 | 24 | 66.83 |
NC1=C(SN=C1C1CO1)C=CC=C | C=CC=Cc1snc(C2CO2)c1N | false | CCCCC1CCC(C2CC2)C1C | c1cc(C2CO2)ns1 | 194.259 | 54.4504 | 1.9958 | 4 | 1 | 23 | 51.44 |
CC1N(OCOC1(C)C)C(=S)NN | CC1N(C(=S)NN)OCOC1(C)C | false | CCC(C)C1CCCC(C)(C)C1C | C1COCON1 | 205.283 | 52.3381 | 0.123 | 4 | 2 | 28 | 59.75 |
CCC(=C)C(CC=C)S(=O)(=O)CC | C=CCC(C(=C)CC)S(=O)(=O)CC | false | CCCC(C(C)CC)C(C)(C)CC | 202.319 | 57.4938 | 2.332 | 2 | 0 | 31 | 34.14 |
|
CC1=NN=C(S1)C1OCC(N)C1=C | C=C1C(N)COC1c1nnc(C)s1 | false | CC1CCC(C2CCC(C)C2C)C1 | C=C1CCOC1c1nncs1 | 197.263 | 50.4544 | 0.80132 | 5 | 1 | 24 | 61.03 |
CC12NC(=S)NCC3(N)C1COC23 | CC12NC(=S)NCC3(N)C1COC32 | false | CC1CCC2(C)C3CCC2C3(C)C1 | S=C1NCC2C3COC2C3N1 | 199.279 | 52.2898 | -1.0511 | 3 | 3 | 26 | 59.31 |
NC1=CSC(C2=NCCN2)=C1C=C | C=Cc1c(N)csc1C1=NCCN1 | false | CCC1C(C)CCC1C1CCCC1 | c1csc(C2=NCCN2)c1 | 193.275 | 58.2291 | 1.3231 | 4 | 2 | 24 | 50.41 |
CC1=C(C=CCCC#N)C=C(O)S1 | Cc1sc(O)cc1C=CCCC#N | false | CCCCCCC1CC(C)CC1C | c1ccsc1 | 193.271 | 54.6018 | 3.0791 | 3 | 1 | 24 | 44.02 |
ON1SC2=C(CC3OC23)C1=NN=C | C=NN=c1c2c(sn1O)C1OC1C2 | false | CCCC1C(C)CC2C3CC3CC12 | N=c1[nH]sc2c1CC1OC21 | 197.219 | 45.9235 | 0.2992 | 6 | 1 | 20 | 62.41 |
CCC#CC1N(CC)C2=NSC=C12 | CCC#CC1c2csnc2N1CC | false | CCCCC1C(CC)C2CCCC12 | c1snc2c1CN2 | 192.287 | 55.942 | 2.4375 | 3 | 0 | 25 | 16.13 |
CC1=C(CO)C=CC1S(=O)(=O)CO | CC1=C(CO)C=CC1S(=O)(=O)CO | true | CCC1CCC(C(C)(C)CC)C1C | C1=CCC=C1 | 204.247 | 48.7194 | -0.4018 | 4 | 2 | 25 | 74.6 |
CC(OC(N)=O)S(=O)(=O)CC1CC1 | CC(OC(N)=O)S(=O)(=O)CC1CC1 | true | CC(C)CC(C)C(C)(C)CC1CC1 | C1CC1 | 207.251 | 46.6412 | 0.2525 | 4 | 1 | 26 | 86.46 |
CNCC1=CSC2=C1C(=N)N(O)O2 | CNCc1csc2on(O)c(=N)c12 | false | CCCC1CCC2CC(C)C(C)C12 | N=c1[nH]oc2sccc12 | 199.235 | 47.8839 | 0.73197 | 6 | 3 | 22 | 74.18 |
OC1=C(SC=N1)C1CCN1NC=O | O=CNN1CCC1c1scnc1O | false | CCCC1CCC1C1CCCC1C | c1ncc(C2CCN2)s1 | 199.235 | 47.0425 | 0.2565 | 5 | 2 | 22 | 65.46 |
CON1SC2=C(NC=C2C1=N)OC | COc1[nH]cc2c(=N)n(OC)sc12 | false | CCC1CC2C(CC)CCC2C1C | N=c1[nH]sc2c[nH]cc12 | 199.235 | 49.0764 | 0.57737 | 5 | 2 | 22 | 63.03 |
CC=C(CC=O)CC(=C)S(O)(=O)=O | C=C(CC(=CC)CC=O)S(=O)(=O)O | false | CCCC(CC)CC(C)C(C)(C)C | 204.247 | 49.7436 | 1.3133 | 3 | 1 | 25 | 71.44 |
|
CON1N=C(C)C(C)=C1NC(N)=S | COn1nc(C)c(C)c1NC(N)=S | false | CCC1CC(C)C(C)C1CC(C)C | c1cn[nH]c1 | 200.267 | 54.6131 | 0.21384 | 4 | 2 | 25 | 65.1 |
NCC1OC(=CN)S(=O)(=O)NC1=O | NC=C1OC(CN)C(=O)NS1(=O)=O | false | CCC1CC(CC)C(C)(C)CC1C | C=C1OCC(=O)NS1(=O)=O | 207.211 | 43.2603 | -2.4525 | 6 | 3 | 22 | 124.51 |
OCC1(C=C)N=CNOCS1(=O)=O | C=CC1(CO)N=CNOCS1(=O)=O | false | CCC1(CC)CCCCCC1(C)C | O=S1(=O)CN=CNOC1 | 206.223 | 46.5133 | -1.2036 | 6 | 2 | 23 | 87.99 |
O=CCNCC12CN1C(=S)NOC2 | O=CCNCC12CONC(=S)N1C2 | false | CCCCCC12CCCC(C)C1C2 | S=C1NOCC2CN12 | 201.251 | 50.0564 | -1.351 | 4 | 2 | 24 | 53.37 |
CC(C)C1(CC2=CSC(=O)N2)CC1 | CC(C)C1(Cc2csc(=O)[nH]2)CC1 | false | CC1CCC(CC2(C(C)C)CC2)C1 | O=c1[nH]c(CC2CC2)cs1 | 197.303 | 55.1487 | 2.4151 | 2 | 1 | 28 | 32.86 |
OCC1=CCOC(=CC=C)S1(=O)=O | C=CC=C1OCC=C(CO)S1(=O)=O | false | CCCC1CCCC(CC)C1(C)C | C=C1OCC=CS1(=O)=O | 202.231 | 48.3206 | 0.335 | 4 | 1 | 23 | 63.6 |
CN1CC2NC2CC=CN(C)C1=S | CN1C=CCC2NC2CN(C)C1=S | false | CC1CCCC2CC2CC(C)C1C | S=C1NC=CCC2NC2CN1 | 197.307 | 57.4597 | 0.3927 | 2 | 1 | 28 | 28.42 |
CON=C1NC=COC2=CSC=C12 | CON=C1NC=COc2cscc21 | false | CCCC1CCCCC2CCCC12 | N=C1NC=COc2cscc21 | 196.231 | 50.7687 | 1.5093 | 4 | 1 | 21 | 42.85 |
CC(C)C1NS(=O)(=O)CC(O)C=C1 | CC(C)C1C=CC(O)CS(=O)(=O)N1 | false | CC1CCC(C(C)C)CC(C)(C)C1 | O=S1(=O)CCC=CCN1 | 205.279 | 50.6953 | -0.1389 | 3 | 2 | 28 | 66.4 |
NC(=S)NC1=NC2=C(O1)C(=C)CO2 | C=C1COc2nc(NC(N)=S)oc21 | false | CC(C)CC1CC2CCC(C)C2C1 | C=C1COc2ncoc21 | 197.219 | 51.4401 | 0.7357 | 4 | 2 | 20 | 73.31 |
ON=C1NC2=C(N1)C=C(CC=C)S2 | C=CCc1cc2[nH]c(=NO)[nH]c2s1 | false | CCCC1CC2CC(CC)CC2C1 | N=c1[nH]c2ccsc2[nH]1 | 195.247 | 51.7769 | 1.5759 | 3 | 3 | 22 | 64.17 |
NC(=S)N1CC(=C)OC(C=C)C1=N | C=CC1OC(=C)CN(C(N)=S)C1=N | false | CCC1CC(C)CC(C(C)C)C1C | C=C1CNC(=N)CO1 | 197.263 | 55.4281 | 0.60777 | 3 | 2 | 24 | 62.34 |
COCON1C=CC2=C(C)SC=C12 | COCOn1ccc2c(C)scc21 | false | CCCCC1CCC2C(C)CCC12 | c1cc2cscc2[nH]1 | 197.259 | 53.008 | 2.04372 | 4 | 0 | 24 | 23.39 |
CC(=N)N=CN(O)C1=CSC(C)=N1 | CC(=N)N=CN(O)c1csc(C)n1 | false | CC(C)CCC(C)C1CCC(C)C1 | c1cscn1 | 198.251 | 53.0092 | 1.67259 | 4 | 2 | 23 | 72.57 |
OCCCC(=O)S(=O)(=O)NC1CC1 | O=C(CCCO)S(=O)(=O)NC1CC1 | false | CCCCC(C)C(C)(C)CC1CC1 | C1CC1 | 207.251 | 46.4043 | -0.6327 | 4 | 2 | 26 | 83.47 |
CC1CCC2(N)CC12C1=NC=CS1 | CC1CCC2(N)CC12c1nccs1 | false | CC1CCC2(C)CC12C1CCCC1 | c1csc(C23CCCC2C3)n1 | 194.303 | 53.7254 | 1.912 | 3 | 1 | 27 | 38.91 |
CC12CCC(C)(O1)C1=C(C2)N=NS1 | CC12CCC(C)(O1)c1snnc1C2 | false | CC12CCC(C)(C1)C1CCCC1C2 | C1CC2OC1Cc1nnsc12 | 196.275 | 49.689 | 1.8785 | 4 | 0 | 25 | 35.01 |
N=C1CCS(=O)(=O)N1C1=NCCC1 | N=C1CCS(=O)(=O)N1C1=NCCC1 | true | CC1CCC(C)(C)C1C1CCCC1 | N=C1CCS(=O)(=O)N1C1=NCCC1 | 201.251 | 49.5055 | 0.19147 | 4 | 1 | 24 | 73.59 |
CN=C(C)N1C2C1S(=O)(=O)C=C2N | CN=C(C)N1C2C(N)=CS(=O)(=O)C21 | false | CCC(C)C1C2C(C)CC(C)(C)C12 | O=S1(=O)C=CC2NC21 | 201.251 | 49.6382 | -0.7266 | 4 | 1 | 24 | 75.53 |
O=C1NN=CC=CNC2=C1C=CS2 | O=c1[nH]nccc[nH]c2sccc12 | false | CC1CCCCCCC2CCCC12 | O=c1[nH]nccc[nH]c2sccc12 | 193.231 | 52.2194 | 1.4371 | 3 | 2 | 20 | 61.54 |
CC(C)C(CC=O)OC1=NN=CS1 | CC(C)C(CC=O)Oc1nncs1 | false | CCCC(CC1CCCC1)C(C)C | c1nncs1 | 200.263 | 49.844 | 1.5305 | 5 | 0 | 25 | 52.08 |
CC(=C)CN1N2SC=NC2=CC1=N | C=C(C)Cn1c(=N)cc2ncsn21 | false | CC(C)CC1C(C)CC2CCCC21 | N=c1cc2ncsn2[nH]1 | 194.263 | 51.7277 | 1.25287 | 5 | 1 | 23 | 46.08 |
O=S1(=O)C2NC2C2CCCNN=C12 | O=S1(=O)C2=NNCCCC2C2NC21 | false | CC1(C)C2CCCCCC2C2CC21 | O=S1(=O)C2=NNCCCC2C2NC21 | 201.251 | 47.7932 | -0.9742 | 5 | 2 | 24 | 80.47 |
CC1N=C2C=C(N)SN2C(=N)C1C | CC1N=C2C=C(N)SN2C(=N)C1C | true | CC1CC2CC(C)C(C)C(C)C2C1 | N=C1CCN=C2C=CSN12 | 196.279 | 55.4881 | 1.16427 | 4 | 2 | 25 | 65.47 |
COC1=CSN=C1C=CC(C)C=O | COc1csnc1C=CC(C)C=O | false | CCC(C)CCC1CCCC1CC | c1cnsc1 | 197.259 | 52.928 | 1.9999 | 4 | 0 | 24 | 39.19 |
CC1=C(C=C)C2=C(C1N)C(O)=CS2 | C=CC1=C(C)C(N)c2c(O)csc21 | false | CCC1C(C)C(C)C2C(C)CCC12 | C1=Cc2sccc2C1 | 193.271 | 55.7032 | 2.4266 | 3 | 2 | 24 | 46.25 |
OC1CN(C1)C(=S)NN1CC1C#C | C#CC1CN1NC(=S)N1CC(O)C1 | false | CCC1CC1CC(C)C1CC(C)C1 | S=C(NN1CC1)N1CCC1 | 197.263 | 52.6405 | -1.2302 | 3 | 2 | 24 | 38.51 |
CC=NOCC1=NC(C=C)=C(N)S1 | C=Cc1nc(CON=CC)sc1N | false | CCCCCC1CC(C)C(CC)C1 | c1cscn1 | 197.263 | 55.5724 | 1.8906 | 5 | 1 | 24 | 60.5 |
CCC(=C)C1=C2C(C)CC2=C(N)S1 | C=C(CC)c1sc(N)c2c1C(C)C2 | false | CCC(C)C1CC(C)C2CC(C)C12 | c1scc2c1CC2 | 193.315 | 60.1754 | 3.4131 | 2 | 1 | 28 | 26.02 |
CN1CC2CC(O2)C2=C1NC(=O)S2 | CN1CC2CC(O2)c2sc(=O)[nH]c21 | false | CC1CC2C(C)CC3CC(C3)C2C1 | O=c1[nH]c2c(s1)C1CC(CN2)O1 | 198.247 | 50.4407 | 0.7162 | 4 | 1 | 23 | 45.33 |
CC1=CC(C)=C(OC(C=C)=NO)S1 | C=CC(=NO)Oc1sc(C)cc1C | false | CCC(CC)CC1CC(C)CC1C | c1ccsc1 | 197.259 | 53.8395 | 2.71744 | 4 | 1 | 24 | 41.82 |
OC1(CC1S(O)(=O)=O)C1=CC=CO1 | O=S(=O)(O)C1CC1(O)c1ccco1 | false | CC(C)(C)C1CC1(C)C1CCCC1 | c1coc(C2CC2)c1 | 204.203 | 42.5584 | 0.1273 | 4 | 2 | 21 | 87.74 |
NC1COCC2CC2C2=NC1=NS2 | NC1COCC2CC2c2nc1ns2 | false | CC1CCCC2CC2C2CCC1C2 | C1Cc2nsc(n2)C2CC2CO1 | 197.263 | 48.5044 | 0.6716 | 5 | 1 | 24 | 61.03 |
CNC1=CN(C=NN=C)C(O)=C1Cl | C=NN=Cn1cc(NC)c(Cl)c1O | false | CCCCC1CC(CC)C(C)C1C | c1cc[nH]c1 | 200.629 | 54.0925 | 1.3808 | 5 | 2 | 22 | 61.91 |
CCC1C2CONC(=S)NC=NC12 | CCC1C2CONC(=S)NC=NC12 | true | CCC1C2CCCC(C)CCCC12 | S=C1NC=NC2CC2CON1 | 199.279 | 54.3724 | 0.4486 | 3 | 2 | 26 | 45.65 |
NC1C(N)(CC11CNC(=S)N1)C=C | C=CC1(N)CC2(CNC(=S)N2)C1N | false | CCC1(C)CC2(CCC(C)C2)C1C | S=C1NCC2(CCC2)N1 | 198.295 | 56.1752 | -1.1826 | 3 | 4 | 27 | 76.1 |
CC(C)C(=O)C1=NN=C(S1)C(C)C | CC(C)C(=O)c1nnc(C(C)C)s1 | false | CC(C)C1CCC(C(C)C(C)C)C1 | c1nncs1 | 198.291 | 53.1665 | 2.5002 | 4 | 0 | 27 | 42.85 |
CN1C(C)=C(CO)C2=C1SC(N)=C2 | Cc1c(CO)c2cc(N)sc2n1C | false | CCC1C(C)C(C)C2CC(C)CC12 | c1cc2ccsc2[nH]1 | 196.275 | 55.8682 | 1.62272 | 4 | 2 | 25 | 51.18 |
O=S1(=O)OCC2(CCN2)CC=NO1 | O=S1(=O)OCC2(CC=NO1)CCN2 | false | CC1(C)CCCCC2(CCC2)CC1 | O=S1(=O)OCC2(CC=NO1)CCN2 | 206.223 | 44.4165 | -0.614 | 6 | 1 | 23 | 76.99 |
CCC1(N)COC1CC1=NC=CS1 | CCC1(N)COC1Cc1nccs1 | false | CCC1(C)CCC1CC1CCCC1 | c1csc(CC2CCO2)n1 | 198.291 | 52.7674 | 1.1919 | 4 | 1 | 27 | 48.14 |
CC(=O)C1CCC(=O)CCS1(=O)=O | CC(=O)C1CCC(=O)CCS1(=O)=O | true | CC1CCC(C(C)C)C(C)(C)CC1 | O=C1CCCS(=O)(=O)CC1 | 204.247 | 47.1138 | 0.1118 | 4 | 0 | 25 | 68.28 |
CC1OC1C1=NC(C)=C2C=NSN12 | Cc1nc(C2OC2C)n2sncc12 | false | CC1CC(C2CC2C)C2CCCC12 | c1nsn2c(C3CO3)ncc12 | 195.247 | 48.889 | 1.55902 | 5 | 0 | 22 | 42.72 |
CC1C(CC2CC2(O)S1(=O)=O)C#N | CC1C(C#N)CC2CC2(O)S1(=O)=O | false | CCC1CC2CC2(C)C(C)(C)C1C | O=S1(=O)CCCC2CC21 | 201.247 | 45.1586 | 0.04168 | 4 | 1 | 24 | 78.16 |
CC1C2CCCNC(C2=O)S1(=O)=O | CC1C2CCCNC(C2=O)S1(=O)=O | true | CC1C2CCCCC1C(C)(C)C2C | O=C1C2CCCNC1S(=O)(=O)C2 | 203.263 | 47.9035 | -0.3019 | 4 | 1 | 26 | 63.24 |
CN1C(CO)C2C(NC1=S)C2C=C | C=CC1C2NC(=S)N(C)C(CO)C12 | false | CCC1C(C)C(C)CC2C(CC)C12 | S=C1NCC2CC2N1 | 198.291 | 55.3355 | -0.0322 | 2 | 2 | 27 | 35.5 |
N1C=NC2=CC(=CC12)C1=NSN=C1 | C1=NC2=CC(c3cnsn3)=CC2N1 | false | C1CCC(C2CC3CCCC3C2)C1 | C1=NC2=CC(c3cnsn3)=CC2N1 | 190.231 | 51.3847 | 0.8191 | 5 | 1 | 19 | 50.17 |
CC12CC1(N)COS(=O)(=O)CC2N | CC12CC1(N)COS(=O)(=O)CC2N | true | CC1CC(C)(C)CCC2(C)CC12C | O=S1(=O)CCC2CC2CO1 | 206.267 | 47.3566 | -1.2188 | 5 | 2 | 27 | 95.41 |
O=S1(=O)CC=NN1C=C(C#N)C#N | N#CC(C#N)=CN1N=CCS1(=O)=O | false | CCC(CC)CC1CCCC1(C)C | O=S1(=O)CC=NN1 | 196.191 | 43.4268 | -0.45134 | 5 | 0 | 17 | 97.32 |
CC(=CC1=C(C)SC=N1)C(=C)CN | C=C(CN)C(C)=Cc1ncsc1C | false | CCC(C)C(C)CC1CCCC1C | c1cscn1 | 194.303 | 58.6964 | 2.36972 | 3 | 1 | 27 | 38.91 |
CC1=CSC(=N)N1NCC(N)C#C | C#CC(N)CNn1c(C)csc1=N | false | CCC(C)CCC1C(C)CCC1C | N=c1[nH]ccs1 | 196.279 | 53.9368 | -0.15851 | 5 | 3 | 25 | 66.83 |
OC(C=C)C(CC#C)S(=O)(=O)C=C | C#CCC(C(O)C=C)S(=O)(=O)C=C | false | CCCC(C(C)CC)C(C)(C)CC | 200.259 | 52.5586 | 0.4835 | 3 | 1 | 25 | 54.37 |
|
ClC1=COC2=C1CCC(=C)C1CC21 | C=C1CCc2c(Cl)coc2C2CC12 | false | CC1CCC2C1CCC(C)C1CC12 | C=C1CCc2ccoc2C2CC12 | 194.661 | 52.027 | 3.5389 | 1 | 0 | 24 | 13.14 |
CC(=O)OCC1=CC2CN2C(=S)N1 | CC(=O)OCC1=CC2CN2C(=S)N1 | true | CC(C)CCC1CC(C)C2CC2C1 | S=C1NC=CC2CN12 | 198.247 | 50.9437 | 0.0057 | 3 | 1 | 23 | 41.34 |
CNCC1CC(C)(O)C2=CSN=C12 | CNCC1CC(C)(O)c2csnc21 | false | CCCC1CC(C)(C)C2CCCC12 | c1snc2c1CCC2 | 198.291 | 52.9695 | 1.0573 | 4 | 2 | 27 | 45.15 |
O=C1CC2C(=C1)C(CS2(=O)=O)C#N | N#CC1CS(=O)(=O)C2CC(=O)C=C12 | false | CCC1CC(C)(C)C2CC(C)CC12 | O=C1C=C2CCS(=O)(=O)C2C1 | 197.215 | 44.3848 | -0.17762 | 4 | 0 | 20 | 75 |
NS(=O)(=O)C1CC=CC(=O)N(O)C1 | NS(=O)(=O)C1CC=CC(=O)N(O)C1 | true | CC1CCCC(C(C)(C)C)CC1C | O=C1C=CCCCN1 | 206.223 | 44.1517 | -1.1788 | 4 | 2 | 23 | 100.7 |
CC1=COC=C1C(=NN)S(O)(=O)=O | Cc1cocc1C(=NN)S(=O)(=O)O | false | CCC(C1CCCC1C)C(C)(C)C | c1ccoc1 | 204.207 | 45.718 | 0.09612 | 5 | 2 | 21 | 105.89 |
NC1CC1C1CCNS(=O)(=O)C1N | NC1CC1C1CCNS(=O)(=O)C1N | true | CC1CC1C1CCCC(C)(C)C1C | O=S1(=O)CC(C2CC2)CCN1 | 205.283 | 49.0873 | -1.4423 | 4 | 3 | 28 | 98.21 |
OCC1=C2C(CO1)CNNS2(=O)=O | O=S1(=O)NNCC2COC(CO)=C21 | false | CCC1CCC2CCCC(C)(C)C12 | O=S1(=O)NNCC2COC=C21 | 206.223 | 43.612 | -1.7257 | 5 | 3 | 23 | 87.66 |
CN(CC(=NN=C)C(C)=O)C(N)=S | C=NN=C(CN(C)C(N)=S)C(C)=O | false | CCCC(CC(C)C(C)C)C(C)C | 200.267 | 57.0804 | -0.1926 | 4 | 1 | 25 | 71.05 |
|
C=COC1CS(=O)(=O)OC(=C)C=C1 | C=COC1C=CC(=C)OS(=O)(=O)C1 | false | CCCC1CCC(C)CC(C)(C)C1 | C=C1C=CCCS(=O)(=O)O1 | 202.231 | 48.2218 | 0.945 | 4 | 0 | 23 | 52.6 |
CC12CC1S(=O)(=O)CC(O)C(=O)N2 | CC12CC1S(=O)(=O)CC(O)C(=O)N2 | true | CC1CC(C)(C)C2CC2(C)CC1C | O=C1CCS(=O)(=O)C2CC2N1 | 205.235 | 44.7463 | -1.5771 | 4 | 2 | 24 | 83.47 |
CC(CC1=CN=NC(O)=C1Cl)C#N | CC(C#N)Cc1cnnc(O)c1Cl | false | CCC(C)CC1CCCC(C)C1C | c1ccnnc1 | 197.625 | 47.1878 | 1.53778 | 4 | 1 | 21 | 69.8 |
OC1COC=CCS(=O)(=O)OC=C1 | O=S1(=O)CC=COCC(O)C=CO1 | false | CC1CCCCCC(C)(C)CCC1 | O=S1(=O)CC=COCCC=CO1 | 206.219 | 45.1106 | -0.2487 | 5 | 1 | 23 | 72.83 |
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