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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1CNC(=O)NCS(=O)(=O)C1O | CC1CNC(=O)NCS(=O)(=O)C1O | true | CC1CCC(C)C(C)C(C)(C)CC1 | O=C1NCCCS(=O)(=O)CN1 | 208.239 | 45.492 | -1.374 | 4 | 3 | 25 | 95.5 |
CN1CC2(C)CN2CC(=C)NC1=S | C=C1CN2CC2(C)CN(C)C(=S)N1 | false | CC1CC(C)C(C)CC2(C)CC2C1 | C=C1CN2CC2CNC(=S)N1 | 197.307 | 57.4817 | 0.3943 | 2 | 1 | 28 | 18.28 |
CCCNNC(=S)N(C)C(=O)C=C | C=CC(=O)N(C)C(=S)NNCCC | false | CCCCCC(C)C(C)C(C)CC | 201.295 | 56.9944 | 0.4199 | 3 | 2 | 28 | 44.37 | |
C=CCC(=C)OC1=C2CCC2=CS1 | C=CCC(=C)Oc1scc2c1CC2 | false | CCCC(C)CC1CCC2CCC21 | c1scc2c1CC2 | 192.283 | 56.309 | 3.3153 | 2 | 0 | 25 | 9.23 |
CC(O)C1=C(O)C(C=CCN)=CS1 | CC(O)c1scc(C=CCN)c1O | false | CCCCC1CCC(C(C)C)C1C | c1ccsc1 | 199.275 | 54.706 | 1.4789 | 4 | 3 | 26 | 66.48 |
CC1OS(=O)(=O)C(=O)C2OCC12C | CC1OS(=O)(=O)C(=O)C2OCC12C | true | CC1C2CCC2(C)C(C)CC1(C)C | O=C1C2OCC2COS1(=O)=O | 206.219 | 42.3208 | -0.3334 | 5 | 0 | 23 | 69.67 |
NC(=O)CC1CC(=C)C2=CSC=C12 | C=C1CC(CC(N)=O)c2cscc21 | false | CC(C)CC1CC(C)C2CCCC12 | C=C1CCc2cscc21 | 193.271 | 54.5224 | 2.124 | 2 | 1 | 24 | 43.09 |
OCC12CN1C1=CSN=C1OC=C2 | OCC12C=COc3nscc3N1C2 | false | CCC12CCCC3CCCC3C1C2 | C1=CC2CN2c2csnc2O1 | 196.231 | 49.0448 | 0.6003 | 5 | 1 | 21 | 45.36 |
NCC=CC1=C2N(O)C=NC2=CS1 | NCC=Cc1scc2ncn(O)c12 | false | CCCCC1CCC2CCC(C)C12 | c1nc2cscc2[nH]1 | 195.247 | 52.8829 | 1.307 | 5 | 2 | 22 | 64.07 |
CCC1NC(=S)N(C=C)C(C=C)=C1 | C=CC1=CC(CC)NC(=S)N1C=C | false | CCC1CC(C)C(CC)C(CC)C1 | S=C1NC=CCN1 | 194.303 | 60.1287 | 2.1685 | 1 | 1 | 27 | 15.27 |
NC1CC1C1=NSC=C1COC=C | C=COCc1csnc1C1CC1N | false | CCCCC1CCCC1C1CC1C | c1cc(C2CC2)ns1 | 196.275 | 52.4334 | 1.6178 | 4 | 1 | 25 | 48.14 |
NC(=S)NC1CC2CNNC(=O)C12 | NC(=S)NC1CC2CNNC(=O)C21 | false | CC(C)CC1CC2CCCC(C)C21 | O=C1NNCC2CCC12 | 200.267 | 51.4515 | -1.5413 | 3 | 4 | 25 | 79.18 |
CCC1=C2COC=C2N(N)S1(=O)=O | CCC1=C2COC=C2N(N)S1(=O)=O | true | CCC1C2CCCC2C(C)C1(C)C | O=S1(=O)C=C2COC=C2N1 | 202.235 | 46.2982 | 0.0412 | 4 | 1 | 23 | 72.63 |
CC(=CC12CC=CC1N2)S(C)(=O)=O | CC(=CC12CC=CC1N2)S(C)(=O)=O | true | CC(CC12CCCC1C2)C(C)(C)C | C1=CC2NC2C1 | 199.275 | 52.0125 | 0.6053 | 3 | 1 | 26 | 56.08 |
CC1C(CO)C2C(O)C1(O)S2(=O)=O | CC1C(CO)C2C(O)C1(O)S2(=O)=O | true | CCC1C2C(C)C(C)(C1C)C2(C)C | O=S1(=O)C2CCC1C2 | 208.235 | 43.4042 | -1.9089 | 5 | 3 | 25 | 94.83 |
CCC(C1=NSC=N1)C(C)(O)CN | CCC(c1ncsn1)C(C)(O)CN | false | CCC(C1CCCC1)C(C)(C)CC | c1ncsn1 | 201.295 | 52.6192 | 0.7414 | 5 | 2 | 28 | 72.03 |
O=S1(=O)OC=CC2C=C(CC12)C#C | C#CC1=CC2C=COS(=O)(=O)C2C1 | false | CCC1CC2CCCC(C)(C)C2C1 | O=S1(=O)OC=CC2C=CCC21 | 196.227 | 47.9558 | 0.8082 | 3 | 0 | 21 | 43.37 |
OCC1OCOCS(=O)(=O)C1C=C | C=CC1C(CO)OCOCS1(=O)=O | false | CCC1CCCCC(C)(C)C1CC | O=S1(=O)CCOCOC1 | 208.235 | 45.6826 | -0.7215 | 5 | 1 | 25 | 72.83 |
CCC1(CCCN1)C1=C(Cl)C=CO1 | CCC1(c2occc2Cl)CCCN1 | false | CCC1(C2CCCC2C)CCCC1 | c1coc(C2CCCN2)c1 | 199.681 | 52.9237 | 2.9217 | 2 | 1 | 27 | 25.17 |
CCC(=C)C1=C(N)C(CC)=C(N)S1 | C=C(CC)c1sc(N)c(CC)c1N | false | CCC(C)C1CC(C)C(CC)C1C | c1ccsc1 | 196.319 | 61.8468 | 2.8981 | 3 | 2 | 29 | 52.04 |
NC1=C(O)SC(=N1)C(C=O)=CC#C | C#CC=C(C=O)c1nc(N)c(O)s1 | false | CCCC(CC)C1CC(C)C(C)C1 | c1cscn1 | 194.215 | 51.0652 | 0.6464 | 5 | 2 | 19 | 76.21 |
NC1(CS(=O)(=O)NCC1C=C)C=C | C=CC1CNS(=O)(=O)CC1(N)C=C | false | CCC1CCC(C)(C)CC1(C)CC | O=S1(=O)CCCCN1 | 202.279 | 52.5919 | -0.3949 | 3 | 2 | 27 | 72.19 |
OC1=CC2=C(Cl)C(NCCO2)=C1O | Oc1cc2c(Cl)c(c1O)NCCO2 | false | CC1CC2CCCCC(C1C)C2C | c1cc2cc(c1)OCCN2 | 201.609 | 48.7663 | 1.5555 | 4 | 3 | 21 | 61.72 |
NC(=S)NC(=O)C=CN(C=C)C=O | C=CN(C=O)C=CC(=O)NC(N)=S | false | CCC(CC)CCC(C)CC(C)C | 199.235 | 52.1681 | -0.5382 | 3 | 2 | 22 | 75.43 | |
OC1(CC=O)CCNC2=NSN=C12 | O=CCC1(O)CCNc2nsnc21 | false | CCCC1(C)CCCC2CCCC21 | C1CNc2nsnc2C1 | 199.235 | 47.5935 | 0.1303 | 6 | 2 | 22 | 75.11 |
NNS(=O)(=O)C1=CC2CCC1(O)C2 | NNS(=O)(=O)C1=CC2CCC1(O)C2 | true | CCC(C)(C)C1CC2CCC1(C)C2 | C1=CC2CCC1C2 | 204.251 | 46.6167 | -0.7918 | 4 | 3 | 25 | 92.42 |
CC(C1COC1)C1=C(Cl)C=C(O)S1 | CC(c1sc(O)cc1Cl)C1COC1 | false | CC1CC(C)C(C(C)C2CCC2)C1 | c1csc(CC2COC2)c1 | 218.705 | 53.7178 | 2.857 | 3 | 1 | 24 | 29.46 |
CCC1C2C(O)CC1(CC)S2(=O)=O | CCC1C2C(O)CC1(CC)S2(=O)=O | true | CCC1C2C(C)CC1(CC)C2(C)C | O=S1(=O)C2CCC1C2 | 204.291 | 50.1346 | 0.723 | 3 | 1 | 29 | 54.37 |
CC12CN1C(=S)N1N=CC(N)C1=C2 | CC12C=C3C(N)C=NN3C(=S)N1C2 | false | CC1CCC2C(C)C3CC3(C)CC12 | S=C1N2N=CCC2=CC2CN12 | 194.263 | 54.0984 | -0.1282 | 3 | 1 | 23 | 44.63 |
CON(CC1=NSC=C1)C(C)=NN | CON(Cc1ccsn1)C(C)=NN | false | CCC(C)C(CC)CC1CCCC1 | c1cnsc1 | 200.267 | 51.9624 | 0.7986 | 5 | 1 | 25 | 63.74 |
NC(CC1=NC=NS1)=CC(=O)C#C | C#CC(=O)C=C(N)Cc1ncns1 | false | CCC(C)CC(C)CC1CCCC1 | c1ncsn1 | 193.231 | 49.7234 | 0.1255 | 5 | 1 | 20 | 68.87 |
N=CNC1CC2C1CCNS2(=O)=O | N=CNC1CC2C1CCNS2(=O)=O | true | CCCC1CC2C1CCCC2(C)C | O=S1(=O)NCCC2CCC21 | 203.267 | 49.1419 | -0.73673 | 3 | 3 | 26 | 82.05 |
CC=CC1C2CN(C=C)C(=S)NN12 | C=CN1CC2C(C=CC)N2NC1=S | false | CCCC1C2CC(C)C(CC)CC12 | S=C1NCC2CN2N1 | 195.291 | 56.8657 | 0.8639 | 2 | 1 | 26 | 18.28 |
CCCC(N)CC(=C)CS(O)(=O)=O | C=C(CC(N)CCC)CS(=O)(=O)O | false | CCCC(C)CC(C)CC(C)(C)C | 207.295 | 53.056 | 0.9479 | 3 | 2 | 30 | 80.39 | |
S=C1NCCC2C(N12)C1=CSC=C1 | S=C1NCCC2C(c3ccsc3)N12 | false | CC1CCCC2C1C2C1CCCC1 | S=C1NCCC2C(c3ccsc3)N12 | 210.327 | 57.9047 | 1.7516 | 2 | 1 | 23 | 15.04 |
CC1=CC(=CS1)C(=O)NC(=C)C#N | C=C(C#N)NC(=O)c1csc(C)c1 | false | CCC(C)CC(C)C1CCC(C)C1 | c1ccsc1 | 192.243 | 51.2752 | 1.8236 | 3 | 1 | 21 | 52.89 |
CCC=C1NC(=S)NC(C=O)C1=O | CCC=C1NC(=S)NC(C=O)C1=O | true | CCCC1CC(C)CC(CC)C1C | C=C1NC(=S)NCC1=O | 198.247 | 52.1024 | -0.1054 | 3 | 2 | 23 | 58.2 |
CC1=C(C)C(=O)C(OC=C1Cl)=NN | Cc1c(Cl)coc(=NN)c(=O)c1C | false | CCC1CCC(C)C(C)C(C)C1C | N=c1occccc1=O | 200.625 | 49.2124 | 0.68444 | 4 | 1 | 22 | 68.59 |
CC1OC=CC2=C(Cl)C=C(O)C=C12 | CC1OC=Cc2c(Cl)cc(O)cc21 | false | CC1CC(C)C2CCCC(C)C2C1 | C1=Cc2ccccc2CO1 | 196.633 | 51.6508 | 3.1075 | 2 | 1 | 22 | 29.46 |
CNC(=N)OCC1=C(C=C)N=CS1 | C=Cc1ncsc1COC(=N)NC | false | CCC(C)CCC1CCCC1CC | c1cscn1 | 197.263 | 53.7804 | 1.45687 | 4 | 2 | 24 | 58 |
CCNCC(OC)(C#C)S(N)(=O)=O | C#CC(CNCC)(OC)S(N)(=O)=O | false | CCCCC(CC)(CC)C(C)(C)C | 206.267 | 50.2239 | -1.1397 | 4 | 2 | 27 | 81.42 | |
CC1(N)CN2N=C3SC(=O)NC3=C12 | CC1(N)Cn2nc3sc(=O)[nH]c3c21 | false | CC1CC2CC3CC(C)(C)C3C2C1 | O=c1[nH]c2c3n(nc2s1)CC3 | 196.235 | 49.7701 | -0.0264 | 5 | 2 | 21 | 76.7 |
COCON1SN=CC1=NCC=C | C=CCN=c1cnsn1OCOC | false | CCCCC1CCCC1CCCC | N=c1cns[nH]1 | 201.251 | 49.187 | 0.0638 | 6 | 0 | 24 | 48.64 |
O=C1NSC2=C1C1CC(C=C1)C=C2 | O=c1[nH]sc2c1C1C=CC(C=C2)C1 | false | CC1CCC2CCC3CCC(C3)C12 | O=c1[nH]sc2c1C1C=CC(C=C2)C1 | 191.255 | 53.9617 | 2.1229 | 2 | 1 | 22 | 32.86 |
CC(=O)C12CNC1C1=NSN=C1C2 | CC(=O)C12CNC1c1nsnc1C2 | false | CC(C)C12CCC1C1CCCC1C2 | C1NC2c3nsnc3CC12 | 195.247 | 47.4707 | 0.3139 | 5 | 1 | 22 | 54.88 |
CC1C2CCC3N1C(C3=O)S2(=O)=O | CC1C2CCC3C(=O)C(N31)S2(=O)=O | false | CC1C2C3CCC1C(C)(C)C2C3C | O=C1C2CCC3CN2C1S3(=O)=O | 201.247 | 45.8258 | -0.4549 | 4 | 0 | 24 | 54.45 |
OCC=CN1C(=C)CCCNC1=S | C=C1CCCNC(=S)N1C=CCO | false | CCCCC1C(C)CCCCC1C | C=C1CCCNC(=S)N1 | 198.291 | 57.0395 | 0.9764 | 2 | 2 | 27 | 35.5 |
CN=C1C(C)C(O)S(=O)(=O)N1C=O | CN=C1C(C)C(O)S(=O)(=O)N1C=O | true | CCC1C(C)C(C)C(C)(C)C1CC | N=C1CCS(=O)(=O)N1 | 206.223 | 45.3526 | -1.229 | 5 | 1 | 23 | 87.04 |
CC#CC1CCS(=O)(=O)NCC1O | CC#CC1CCS(=O)(=O)NCC1O | true | CCCC1CCC(C)(C)CCC1C | O=S1(=O)CCCCCN1 | 203.263 | 49.3533 | -0.6901 | 3 | 2 | 26 | 66.4 |
CC1=CNC(S1)=NC1=COC(=O)O1 | Cc1c[nH]c(=Nc2coc(=O)o2)s1 | false | CC1CCC(CC2CCC(C)C2)C1 | O=c1occ(N=c2[nH]ccs2)o1 | 198.203 | 45.8737 | 1.16322 | 5 | 1 | 19 | 71.5 |
COC1C=CC(N=C1N)S(O)(=O)=O | COC1C=CC(S(=O)(=O)O)N=C1N | false | CCC1CCC(C(C)(C)C)CC1C | C1=CCN=CC1 | 206.223 | 46.896 | -0.8577 | 5 | 2 | 23 | 101.98 |
CC(C=C)N1CCC(CO)S1(=O)=O | C=CC(C)N1CCC(CO)S1(=O)=O | false | CCC(C)C1CCC(CC)C1(C)C | O=S1(=O)CCCN1 | 205.279 | 50.7756 | -0.0427 | 3 | 1 | 28 | 57.61 |
CC1(CCC1)C1=NC(N)=CS1(=O)=O | CC1(C2=NC(N)=CS2(=O)=O)CCC1 | false | CC1CC(C2(C)CCC2)C(C)(C)C1 | O=S1(=O)C=CN=C1C1CCC1 | 200.263 | 50.5832 | 0.7611 | 4 | 1 | 25 | 72.52 |
OC12CN(C1)CC1NC(=S)NCC21 | OC12CN(CC3NC(=S)NCC31)C2 | false | CC1CCC2C(C1)CC1CC2(C)C1 | S=C1NCC2C3CN(C3)CC2N1 | 199.279 | 52.4042 | -1.4908 | 3 | 3 | 26 | 47.53 |
CC(OC(C)=C)C=CNS(C)(=O)=O | C=C(C)OC(C)C=CNS(C)(=O)=O | false | CC(C)CC(C)CCCC(C)(C)C | 205.279 | 52.4805 | 0.988 | 3 | 1 | 28 | 55.4 | |
OCC1=NC2=C(S1)N(N=C2)C1CC1 | OCc1nc2cnn(C3CC3)c2s1 | false | CCC1CC2CCC(C3CC3)C2C1 | c1nc2cnn(C3CC3)c2s1 | 195.247 | 49.5988 | 1.32 | 5 | 1 | 22 | 50.94 |
CC1CONC(=S)N1C(C=C)C#C | C#CC(C=C)N1C(=S)NOCC1C | false | CCC(CC)C1C(C)CCCC1C | S=C1NCCON1 | 196.275 | 55.8047 | 0.6844 | 2 | 1 | 25 | 24.5 |
CC1CCC11N(N=C)C(=S)NC1=N | C=NN1C(=S)NC(=N)C12CCC2C | false | CCC1C(C)CC(C)C12CCC2C | N=C1NC(=S)NC12CCC2 | 196.279 | 55.9774 | 0.93807 | 3 | 2 | 25 | 51.48 |
CCCC1C(N)C2=CC=C(Cl)C=C12 | CCCC1c2cc(Cl)ccc2C1N | false | CCCC1C(C)C2CCC(C)CC12 | c1ccc2c(c1)CC2 | 195.693 | 56.0294 | 3.2371 | 1 | 1 | 27 | 26.02 |
C=CN1C2CCC(C22CO2)S1(=O)=O | C=CN1C2CCC(C23CO3)S1(=O)=O | false | CCC1C2CCC(C1(C)C)C21CC1 | O=S1(=O)NC2CCC1C21CO1 | 201.247 | 46.4488 | 0.0753 | 3 | 0 | 24 | 49.91 |
CCC1(CC=CO1)S(=O)(=O)C=CN | CCC1(S(=O)(=O)C=CN)CC=CO1 | false | CCCC(C)(C)C1(CC)CCCC1 | C1=COCC1 | 203.263 | 50.1112 | 0.8714 | 4 | 1 | 26 | 69.39 |
CC1CC=C2CC(C)(C)NC(=S)N12 | CC1CC=C2CC(C)(C)NC(=S)N21 | false | CC1CCC2CC(C)(C)CC(C)C12 | S=C1NCCC2=CCCN12 | 196.319 | 58.4307 | 2.0213 | 1 | 1 | 29 | 15.27 |
CC=CC12CC1C=CS(=O)(=O)C2=O | CC=CC12CC1C=CS(=O)(=O)C2=O | true | CCCC12CC1CCC(C)(C)C2C | O=C1C2CC2C=CS1(=O)=O | 198.243 | 48.4208 | 1.0375 | 3 | 0 | 23 | 51.21 |
NC1=C(CC(=O)N1S(N)(=O)=O)C=O | NC1=C(C=O)CC(=O)N1S(N)(=O)=O | false | CCC1CC(C)C(C(C)(C)C)C1C | O=C1CC=CN1 | 205.195 | 41.8476 | -2.2086 | 5 | 2 | 20 | 123.56 |
ON1SC(=O)C2=C1C(O)=C1CCN21 | O=c1sn(O)c2c(O)c3n(c12)CC3 | false | CC1CC(C)C2C3CCC3C(C)C12 | O=c1s[nH]c2cc3n(c12)CC3 | 198.203 | 46.6283 | 0.3635 | 6 | 2 | 19 | 67.39 |
C=CC1=NC(=O)N=C1C1=CN=NS1 | C=CC1=NC(=O)N=C1c1cnns1 | false | CCC1CC(C)CC1C1CCCC1 | O=C1N=CC(c2cnns2)=N1 | 192.203 | 49.474 | 1.0878 | 4 | 0 | 17 | 67.57 |
CC1(C)OC=NOC1C1=NN=CS1 | CC1(C)OC=NOC1c1nncs1 | false | CC1(C)CCCCC1C1CCCC1 | C1=NOC(c2nncs2)CO1 | 199.235 | 47.391 | 1.3479 | 6 | 0 | 22 | 56.6 |
O=S1(=O)CCC2CC(C#C)(C#C)N12 | C#CC1(C#C)CC2CCS(=O)(=O)N21 | false | CCC1(CC)CC2CCC(C)(C)C21 | O=S1(=O)CCC2CCN21 | 195.243 | 49.0448 | -0.2006 | 2 | 0 | 22 | 37.38 |
CCC(=CC=O)C1C(C)NS1(=O)=O | CCC(=CC=O)C1C(C)NS1(=O)=O | true | CCCC(CC)C1C(C)CC1(C)C | O=S1(=O)CCN1 | 203.263 | 49.7435 | 0.2118 | 3 | 1 | 26 | 63.24 |
CC1=CC(C#C)C2=C(SC=C2)C1O | C#CC1C=C(C)C(O)c2sccc21 | false | CCC1CC(C)C(C)C2CCCC12 | C1=CCc2sccc2C1 | 190.267 | 54.6098 | 2.4582 | 2 | 1 | 23 | 20.23 |
CC1C2CN2N=CCC2=CN=C1S2 | CC1c2ncc(s2)CC=NN2CC12 | false | CC1C2CCC(CCCC3CC31)C2 | C1=NN2CC2Cc2ncc(s2)C1 | 193.275 | 53.219 | 1.4727 | 4 | 0 | 24 | 28.26 |
O=S(=O)(C#C)C1CCC=CCC=C1 | C#CS(=O)(=O)C1C=CCC=CCC1 | false | CCC(C)(C)C1CCCCCCC1 | C1=CCCCC=CC1 | 196.271 | 53.6718 | 1.6568 | 2 | 0 | 25 | 34.14 |
CC#CC(C)C1CC(=N)NS1(=O)=O | CC#CC(C)C1CC(=N)NS1(=O)=O | true | CCCC(C)C1CC(C)CC1(C)C | N=C1CCS(=O)(=O)N1 | 200.263 | 50.8012 | 0.31477 | 3 | 2 | 25 | 70.02 |
CC1=CC(=O)C2C1N2C1=NSC=N1 | CC1=CC(=O)C2C1N2c1ncsn1 | false | CC1CC(C)C2C1C2C1CCCC1 | O=C1C=CC2C1N2c1ncsn1 | 193.231 | 48.728 | 0.6243 | 5 | 0 | 20 | 45.86 |
CC(=COC(=C)C=O)S(=O)(=O)CO | C=C(C=O)OC=C(C)S(=O)(=O)CO | false | CCC(C)CCC(C)C(C)(C)CC | 206.219 | 46.0516 | -0.0585 | 5 | 1 | 23 | 80.67 | |
CC=CC1NC1C1=CSN=C1NO | CC=CC1NC1c1csnc1NO | false | CCCC1CC1C1CCCC1CC | c1nscc1C1CN1 | 197.263 | 52.0019 | 1.5332 | 5 | 3 | 24 | 67.09 |
CN1C2CCC2C(CCN)S1(=O)=O | CN1C2CCC2C(CCN)S1(=O)=O | true | CCCC1C2CCC2C(C)C1(C)C | O=S1(=O)CC2CCC2N1 | 204.295 | 50.6542 | -0.2424 | 3 | 1 | 29 | 63.4 |
C=CC12CC1CC(=C)C=CS2(=O)=O | C=CC12CC1CC(=C)C=CS2(=O)=O | true | CCC12CC1CC(C)CCC2(C)C | C=C1C=CS(=O)(=O)C2CC2C1 | 196.271 | 52.8518 | 1.8195 | 2 | 0 | 25 | 34.14 |
CC(NN1C(C)=CC(Cl)=C1C)C#C | C#CC(C)Nn1c(C)cc(Cl)c1C | false | CCC(C)CC1C(C)CC(C)C1C | c1cc[nH]c1 | 196.681 | 56.5717 | 2.32354 | 2 | 1 | 26 | 16.96 |
CC(N)C(=N)N(C)C1COS1(=O)=O | CC(N)C(=N)N(C)C1COS1(=O)=O | true | CC(C)C(C)C(C)C1CCC1(C)C | O=S1(=O)CCO1 | 207.255 | 47.7989 | -1.07123 | 5 | 2 | 26 | 96.48 |
CC(C)C1=NN(NC(N)=S)C=C1O | CC(C)c1nn(NC(N)=S)cc1O | false | CC(C)CC1CC(C)C(C(C)C)C1 | c1cn[nH]c1 | 200.267 | 54.1269 | 0.4992 | 4 | 3 | 25 | 76.1 |
CC1=C2OC3=C(SN=C3)C2=CC1N | CC1=c2oc3cnsc3c2=CC1N | false | CC1CC2C3CCCC3CC2C1C | C1=c2oc3cnsc3c2=CC1 | 192.243 | 52.6584 | 0.1813 | 4 | 1 | 21 | 52.05 |
COC1=C(C)C(=C)NC(=S)NC=C1 | C=C1NC(=S)NC=CC(OC)=C1C | false | CCC1CCCC(C)CC(C)C1C | C=C1C=CC=CNC(=S)N1 | 196.275 | 56.8584 | 1.4119 | 2 | 2 | 25 | 33.29 |
CC1=COC(=NC=NO)C(Cl)=C1Cl | Cc1coc(=NC=NO)c(Cl)c1Cl | false | CCCCC1CCC(C)C(C)C1C | N=c1cccco1 | 221.043 | 49.3065 | 2.21302 | 3 | 1 | 19 | 58.09 |
NN1C2(CC=C)CC(O)(C2)S1(=O)=O | C=CCC12CC(O)(C1)S(=O)(=O)N2N | false | CCCC12CC(C)(C1)C(C)(C)C2C | O=S1(=O)NC2CC1C2 | 204.251 | 46.675 | -0.6972 | 4 | 2 | 25 | 83.63 |
NCCC=CC1=C(CC#C)SC=C1 | C#CCc1sccc1C=CCCN | false | CCCCCC1CCCC1CCC | c1ccsc1 | 191.299 | 59.5614 | 2.2858 | 2 | 1 | 26 | 26.02 |
O=S1(=O)C2CC3OC11CNC3C1N2 | O=S1(=O)C2CC3OC14CNC3C4N2 | false | CC1(C)C2CC3CC14CCC3C4C2 | O=S1(=O)C2CC3OC14CNC3C4N2 | 202.235 | 43.6432 | -1.8303 | 5 | 2 | 23 | 67.43 |
OCC1CC=CC2=CSC(=N2)C#C1 | OCC1C#Cc2nc(cs2)C=CC1 | false | CCC1CCCC2CCC(CC1)C2 | C1#Cc2nc(cs2)C=CCC1 | 191.255 | 53.2188 | 1.52 | 3 | 1 | 22 | 33.12 |
CCC1NC=CS(=O)(=O)N2CCC12 | CCC1NC=CS(=O)(=O)N2CCC12 | true | CCC1CCCC(C)(C)C2CCC12 | O=S1(=O)C=CNCC2CCN21 | 202.279 | 50.3855 | 0.2435 | 3 | 1 | 27 | 49.41 |
CC1=NC(=CS1)C(=CN)C(=O)NO | Cc1nc(C(=CN)C(=O)NO)cs1 | false | CCC(C)C(CC)C1CCC(C)C1 | c1cscn1 | 199.235 | 48.9446 | 0.25652 | 5 | 3 | 22 | 88.24 |
CC1C2OC(C=O)C2NCS1(=O)=O | CC1C2OC(C=O)C2NCS1(=O)=O | true | CCC1CC2C1CCC(C)(C)C2C | O=S1(=O)CNC2COC2C1 | 205.235 | 44.8975 | -1.3147 | 5 | 1 | 24 | 72.47 |
CC1=C(O)C(Cl)=CN1C(CO)=NO | Cc1c(O)c(Cl)cn1C(CO)=NO | false | CCC(CC)C1CC(C)C(C)C1C | c1cc[nH]c1 | 204.613 | 47.5491 | 0.78362 | 5 | 3 | 22 | 77.98 |
CS(=O)(=O)NC(CC=C)CC=NO | C=CCC(CC=NO)NS(C)(=O)=O | false | CCCCC(CCC)CC(C)(C)C | 206.267 | 51.477 | 0.3304 | 4 | 2 | 27 | 78.76 | |
CC(C#N)C(C)C1=C(N)SC=C1C | Cc1csc(N)c1C(C)C(C)C#N | false | CCC(C)C(C)C1C(C)CCC1C | c1ccsc1 | 194.303 | 56.6604 | 2.9019 | 3 | 1 | 27 | 49.81 |
CC1CC(=CS(=O)(=O)C1)C(O)C#C | C#CC(O)C1=CS(=O)(=O)CC(C)C1 | false | CCC(C)C1CC(C)CC(C)(C)C1 | O=S1(=O)C=CCCC1 | 200.259 | 50.4906 | 0.319 | 3 | 1 | 25 | 54.37 |
CNNC(=S)NC1CCC2OC2C1 | CNNC(=S)NC1CCC2OC2C1 | true | CCCC(C)CC1CCC2CC2C1 | C1CCC2OC2C1 | 201.295 | 54.2291 | -0.0952 | 3 | 3 | 28 | 48.62 |
CC12CN1C(C=CC2)S(=O)(=O)C=C | C=CS(=O)(=O)C1C=CCC2(C)CN12 | false | CCC(C)(C)C1CCCC2(C)CC12 | C1=CCN2CC2C1 | 199.275 | 51.7728 | 0.905 | 3 | 0 | 26 | 37.15 |
CS(=O)(=O)C(=C)C1COC2CC2C1 | C=C(C1COC2CC2C1)S(C)(=O)=O | false | CC(C1CCC2CC2C1)C(C)(C)C | C1COC2CC2C1 | 202.275 | 49.9378 | 0.9697 | 3 | 0 | 27 | 43.37 |
CC1OC(=O)C1(CO)C1=CSC=N1 | CC1OC(=O)C1(CO)c1cscn1 | false | CCC1(C2CCCC2)C(C)CC1C | O=C1OCC1c1cscn1 | 199.231 | 46.4318 | 0.3185 | 5 | 1 | 22 | 59.42 |
CCC1C(=C)OC=C1C1=NSN=C1 | C=C1OC=C(c2cnsn2)C1CC | false | CCC1C(C)CCC1C1CCCC1 | C=C1CC(c2cnsn2)=CO1 | 194.259 | 51.892 | 2.4491 | 4 | 0 | 23 | 35.01 |
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