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=CNS(=O)(=O)C1NCCC=O | CC1=CNS(=O)(=O)C1NCCC=O | true | CCCCCC1C(C)CCC1(C)C | O=S1(=O)CC=CN1 | 204.251 | 48.2842 | -0.6721 | 4 | 2 | 25 | 75.27 |
CC1CC2CN2CC2=C1SC=C2N | CC1CC2CN2Cc2c(N)csc21 | false | CC1CC2CC2CC2C(C)CCC12 | c1cc2c(s1)CCC1CN1C2 | 194.303 | 55.9614 | 2.0217 | 3 | 1 | 27 | 29.03 |
CC1=NOCCN(CC=O)S1(=O)=O | CC1=NOCCN(CC=O)S1(=O)=O | true | CCCC1CCCCC(C)C1(C)C | O=S1(=O)C=NOCCN1 | 206.223 | 45.6178 | -0.8193 | 5 | 0 | 23 | 76.04 |
CS(=O)(=O)C12CC3CC3N1CC2=O | CS(=O)(=O)C12CC3CC3N1CC2=O | true | CC1CC2C3CC3CC12C(C)(C)C | O=C1CN2C1CC1CC12 | 201.247 | 45.7998 | -0.5958 | 4 | 0 | 24 | 54.45 |
CC1NCS(=O)(=O)OC1(C=O)C#C | C#CC1(C=O)OS(=O)(=O)CNC1C | false | CCC1(CC)CC(C)(C)CCC1C | O=S1(=O)CNCCO1 | 203.219 | 45.0975 | -1.1471 | 5 | 1 | 22 | 72.47 |
NC(=S)N1OCCC2C1CS2(=O)=O | NC(=S)N1OCCC2C1CS2(=O)=O | true | CC(C)C1CCCC2C1CC2(C)C | O=S1(=O)CC2NOCCC21 | 222.291 | 50.5562 | -0.9671 | 4 | 1 | 23 | 72.63 |
CC1=C(C=O)C=C(S1)C(CO)C=C | C=CC(CO)c1cc(C=O)c(C)s1 | false | CCC1CC(C(CC)CC)CC1C | c1ccsc1 | 196.271 | 54.4673 | 2.13092 | 3 | 1 | 25 | 37.3 |
OC1CC2=C(SC=N2)N=CN2CC12 | OC1Cc2ncsc2N=CN2CC12 | false | CC1CC2CCCC2CCC2CC12 | C1=Nc2scnc2CCC2CN12 | 195.247 | 50.4708 | 0.4041 | 5 | 1 | 22 | 48.49 |
OC1C(=C)CNN=C1C1=NC=CS1 | C=C1CNN=C(c2nccs2)C1O | false | CC1CCCC(C2CCCC2)C1C | C=C1CNN=C(c2nccs2)C1 | 195.247 | 51.8005 | 0.3675 | 5 | 2 | 22 | 57.51 |
CCC1=CC2=C(S1)C=C(CO2)C#C | C#CC1=Cc2sc(CC)cc2OC1 | false | CCC1CCC2CC(CC)CC2C1 | C1=Cc2sccc2OC1 | 190.267 | 56.002 | 2.7195 | 2 | 0 | 23 | 9.23 |
CC1C2C3CN3C(CN12)S(N)(=O)=O | CC1C2C3CN3C(S(N)(=O)=O)CN12 | false | CC1C2CC(C(C)(C)C)C3CC3C12 | C1CN2CC2C2CN12 | 203.267 | 47.3452 | -1.6285 | 4 | 1 | 26 | 66.18 |
COC1C2NC1C1CC2NS1(=O)=O | COC1C2NC1C1CC2NS1(=O)=O | true | CCC1C2CC1C1CC2CC1(C)C | O=S1(=O)NC2CC1C1CC2N1 | 204.251 | 45.7572 | -1.5843 | 4 | 2 | 25 | 67.43 |
CN(C(=S)NC1CC1)C(C=C)=NN | C=CC(=NN)N(C)C(=S)NC1CC1 | false | CCC(CC)C(C)C(C)CC1CC1 | C1CC1 | 198.295 | 58.3381 | 0.4133 | 3 | 2 | 27 | 53.65 |
CC1NCC1N1C=C(CN)SC1=O | CC1NCC1n1cc(CN)sc1=O | false | CCC1CC(C)C(C2CCC2C)C1 | O=c1sccn1C1CNC1 | 199.279 | 52.9721 | -0.0987 | 5 | 2 | 26 | 60.05 |
CC12C3CN3CC1C2(N)S(O)(=O)=O | CC12C3CN3CC1C2(N)S(=O)(=O)O | false | CC(C)(C)C1(C)C2CC3CC3C21C | C1C2CN3CC3C12 | 204.251 | 45.425 | -1.1369 | 4 | 2 | 25 | 83.4 |
NN(C=O)C(=S)N(C=C)N=CC#C | C#CC=NN(C=C)C(=S)N(N)C=O | false | CCCCC(CC)C(C)C(C)CC | 196.235 | 54.0494 | -0.3321 | 4 | 1 | 21 | 61.93 | |
CC(=C)C1CON2SC(=O)C=C2C1 | C=C(C)C1COn2sc(=O)cc2C1 | false | CC1CC2CCC(C(C)C)CC2C1 | O=c1cc2n(s1)OCCC2 | 197.259 | 52.034 | 1.0868 | 4 | 0 | 24 | 31.23 |
COC(=NO)C1=C(N)C(OC)=CS1 | COC(=NO)c1scc(OC)c1N | false | CCC1CCC(C(CC)CC)C1C | c1ccsc1 | 202.235 | 50.6159 | 1.1211 | 6 | 2 | 23 | 77.07 |
NNS(=O)(=O)CCN1CC1C(O)=O | NNS(=O)(=O)CCN1CC1C(=O)O | false | CCC(C)(C)CCC1CC1C(C)C | C1CN1 | 209.227 | 44.1067 | -2.4517 | 5 | 3 | 24 | 112.5 |
NC1=CC(NCC2CCN2)=C(O)S1 | Nc1cc(NCC2CCN2)c(O)s1 | false | CC1CC(C)C(CCC2CCC2)C1 | c1cc(NCC2CCN2)cs1 | 199.279 | 55.2936 | 0.8097 | 5 | 4 | 26 | 70.31 |
CC1=C(C=NS1(=O)=O)C1=NN=CS1 | CC1=C(c2nncs2)C=NS1(=O)=O | false | CC1C(C2CCCC2)CCC1(C)C | O=S1(=O)C=C(c2nncs2)C=N1 | 215.259 | 49.9148 | 0.6833 | 5 | 0 | 18 | 72.28 |
CN1CC1C1CNC2=CSN=C2O1 | CN1CC1C1CNc2csnc2O1 | false | CC1CC1C1CCC2CCCC2C1 | c1snc2c1NCC(C1CN1)O2 | 197.263 | 51.4377 | 0.63 | 5 | 1 | 24 | 37.16 |
NN=CCC1=CC=NC2=NSC=C12 | NN=CCc1ccnc2nscc12 | false | CCCCC1CCCC2CCCC12 | c1cnc2nscc2c1 | 192.247 | 53.7984 | 1.1783 | 5 | 1 | 21 | 64.16 |
OC1C=CCN(C=C)C(=O)S1(=O)=O | C=CN1CC=CC(O)S(=O)(=O)C1=O | false | CCC1CCCC(C)C(C)(C)C1C | O=C1NCC=CCS1(=O)=O | 203.219 | 46.3656 | -0.1451 | 4 | 1 | 22 | 74.68 |
CC(N)C(=C)C1C=CC2=CSC=C12 | C=C(C(C)N)C1C=Cc2cscc21 | false | CC(C)C(C)C1CCC2CCCC21 | C1=Cc2cscc2C1 | 191.299 | 58.8834 | 2.7619 | 2 | 1 | 26 | 26.02 |
C=CC1C2CNC(=S)N(NC=N)C12 | C=CC1C2CNC(=S)N(NC=N)C12 | true | CCCC1C(C)CCC2C(CC)C12 | S=C1NCC2CC2N1 | 196.279 | 55.3241 | 0.08877 | 2 | 3 | 25 | 51.15 |
NCC(C1CC(CO)O1)S(N)(=O)=O | NCC(C1CC(CO)O1)S(N)(=O)=O | true | CCC1CC(C(CC)C(C)(C)C)C1 | C1COC1 | 210.255 | 46.3134 | -2.248 | 5 | 3 | 27 | 115.64 |
CC1=C(Cl)C(ON1CCCO)=NN | Cc1c(Cl)c(=NN)on1CCCO | false | CCCCC1CC(CC)C(C)C1C | N=c1cc[nH]o1 | 205.645 | 47.8982 | 0.19972 | 5 | 2 | 25 | 76.68 |
OC1C=NN2C1=NCCCNC2=S | OC1C=NN2C(=S)NCCCN=C12 | false | CC1CCC2C(C)CCCCCC12 | S=C1NCCCN=C2CC=NN12 | 198.251 | 53.8575 | -0.6746 | 4 | 2 | 23 | 60.22 |
C=C1C2C=NN=CC(C1=C)S2(=O)=O | C=C1C(=C)C2C=NN=CC1S2(=O)=O | false | CC1C(C)C2CCCCC1C2(C)C | C=C1C(=C)C2C=NN=CC1S2(=O)=O | 196.231 | 51.7598 | 0.3346 | 4 | 0 | 21 | 58.86 |
CNC1CC2=C(C1=C)C(=NS2)C#N | C=C1c2c(C#N)nsc2CC1NC | false | CCC1CC2CCC(CC)C2C1C | C=C1CCc2sncc21 | 191.259 | 52.4147 | 1.17208 | 4 | 1 | 22 | 48.71 |
NC1=C(Cl)C=CN1C1=CC=C(O)O1 | Nc1c(Cl)ccn1-c1ccc(O)o1 | false | CC1CCC(C2CCC(C)C2C)C1 | c1coc(-n2cccc2)c1 | 198.609 | 49.1222 | 2.0115 | 4 | 2 | 20 | 64.32 |
CN1CC1(C)C1=COC(=N)C=C1Cl | CN1CC1(C)c1coc(=N)cc1Cl | false | CC1CCC(C2(C)CC2C)C(C)C1 | N=c1ccc(C2CN2)co1 | 198.653 | 49.5547 | 1.57307 | 3 | 1 | 24 | 40 |
O=C1NSC(C2=COC=N2)=C1C#N | N#Cc1c(-c2cocn2)s[nH]c1=O | false | CCC1C(C)CCC1C1CCCC1 | O=c1cc(-c2cocn2)s[nH]1 | 193.187 | 45.1517 | 0.96308 | 5 | 1 | 16 | 82.68 |
ON1C2C(NC1=S)C=CCC21CN1 | ON1C(=S)NC2C=CCC3(CN3)C21 | false | CC1CC2CCCC3(CC3)C2C1C | S=C1NC2C=CCC3(CN3)C2N1 | 197.263 | 51.4259 | -0.3952 | 3 | 3 | 24 | 57.44 |
ON1C2=C(CC3NC3C1=O)SC=N2 | O=C1C2NC2Cc2scnc2N1O | false | CC1C(C)C2CC2CC2CCCC21 | O=C1Nc2ncsc2CC2NC12 | 197.219 | 45.8022 | -0.2382 | 5 | 2 | 20 | 75.37 |
NS(=O)(=O)C12OCCC3CC1C2C3 | NS(=O)(=O)C12OCCC3CC1C2C3 | true | CC(C)(C)C12CCCC3CC1C2C3 | C1CC2CC3C(C2)C3O1 | 203.263 | 46.1112 | 0.0475 | 3 | 1 | 26 | 69.39 |
CNC1CC11C=CN2C1CNC2=S | CNC1CC12C=CN1C(=S)NCC12 | false | CCC1CC12CCC1C(C)CCC12 | S=C1NCC2N1C=CC21CC1 | 195.291 | 55.2654 | 0.0505 | 2 | 2 | 26 | 27.3 |
CCC(=O)N1C(C)=CC(Cl)=C1C#C | C#Cc1c(Cl)cc(C)n1C(=O)CC | false | CCC(C)C1C(C)CC(C)C1CC | c1cc[nH]c1 | 195.649 | 53.0315 | 2.48142 | 2 | 0 | 23 | 22 |
COC1=C(SN=C1NN=CC)C#N | CC=NNc1nsc(C#N)c1OC | false | CCCCC1CCC(CC)C1CC | c1cnsc1 | 196.235 | 51.1697 | 1.44098 | 6 | 1 | 21 | 70.3 |
C=C1CCCNC(=S)N2C(C=O)C12 | C=C1CCCNC(=S)N2C(C=O)C12 | true | CCC1C2C(C)CCCCC(C)C12 | C=C1CCCNC(=S)N2CC12 | 196.275 | 54.4537 | 0.4626 | 2 | 1 | 25 | 32.11 |
OCC1=NN=C2SN=C(C#C)N2C1 | C#CC1=NSC2=NN=C(CO)CN12 | false | CCC1CCC2CCC(CC)C2C1 | C1=NN=C2SN=CN2C1 | 194.219 | 52.5208 | -0.3002 | 6 | 1 | 19 | 60.55 |
CC#CCCN(C)C1=NC(=O)SN1 | CC#CCCN(C)c1nc(=O)s[nH]1 | false | CCCCCC(C)C1CCC(C)C1 | O=c1nc[nH]s1 | 197.263 | 54.0717 | 0.681 | 4 | 1 | 24 | 48.99 |
CS(=O)(=O)COC1C2CNCC1O2 | CS(=O)(=O)COC1C2CNCC1O2 | true | CC(C)(C)CCC1C2CCCC1C2 | C1NCC2CC1O2 | 207.251 | 46.1145 | -1.2557 | 5 | 1 | 26 | 64.63 |
O=S1(=O)N=C(CC#C)N=C1C1CN1 | C#CCC1=NS(=O)(=O)C(C2CN2)=N1 | false | CCCC1CC(C2CC2)C(C)(C)C1 | O=S1(=O)N=CN=C1C1CN1 | 197.219 | 49.0305 | -0.8781 | 4 | 1 | 20 | 80.8 |
CC=CC1=CSC(=C1)N1CC1C#C | C#CC1CN1c1cc(C=CC)cs1 | false | CCCC1CCC(C2CC2CC)C1 | c1csc(N2CC2)c1 | 189.283 | 58.994 | 2.603 | 2 | 0 | 24 | 3.01 |
CC1COCOC(C)(C)CS1(=O)=O | CC1COCOC(C)(C)CS1(=O)=O | true | CC1CCCCC(C)(C)CC1(C)C | O=S1(=O)CCOCOCC1 | 208.279 | 49.2318 | 0.5726 | 4 | 0 | 29 | 52.6 |
COS(=O)(=O)C1CON=CC1=NN | COS(=O)(=O)C1CON=CC1=NN | true | CCC1CCCCC1C(C)(C)CC | N=C1C=NOCC1 | 207.211 | 45.7832 | -1.3381 | 7 | 1 | 22 | 103.34 |
CN1SC=C(C2NCCC2N)C1=N | Cn1scc(C2NCCC2N)c1=N | false | CC1CCC(C2CCCC2C)C1C | N=c1[nH]scc1C1CCCN1 | 198.295 | 52.4808 | -0.07223 | 5 | 3 | 27 | 66.83 |
NC(=O)C1=CCOC1=CS(N)(=O)=O | NC(=O)C1=CCOC1=CS(N)(=O)=O | true | CC(C)C1CCCC1CC(C)(C)C | C=C1C=CCO1 | 204.207 | 44.4196 | -1.4418 | 4 | 2 | 21 | 112.48 |
CONC(=O)C(C)CC1=CC=CS1 | CONC(=O)C(C)Cc1cccs1 | false | CCCC(C)C(C)CC1CCCC1 | c1ccsc1 | 199.275 | 52.3387 | 1.6043 | 3 | 1 | 26 | 38.33 |
CC(C1CN1)C1=C(O)SC(C)=C1Cl | Cc1sc(O)c(C(C)C2CN2)c1Cl | false | CC1CC(C)C(C(C)C2CC2)C1C | c1cc(CC2CN2)cs1 | 217.721 | 55.9365 | 2.49082 | 3 | 2 | 25 | 42.17 |
NCC1CC2=C(OC=C2)OS1(=O)=O | NCC1Cc2ccoc2OS1(=O)=O | false | CCC1CC2CCCC2CC1(C)C | O=S1(=O)CCc2ccoc2O1 | 203.219 | 44.8022 | -0.1284 | 5 | 1 | 22 | 82.53 |
CC1=C(O)C(=NS1)C1(CO1)C1CN1 | Cc1snc(C2(C3CN3)CO2)c1O | false | CC1CCC(C2(C3CC3)CC2)C1C | c1cc(C2(C3CN3)CO2)ns1 | 198.247 | 47.9365 | 0.35442 | 5 | 2 | 23 | 67.59 |
NC(=O)N1C2C1S(=O)(=O)NC2C=O | NC(=O)N1C2C(C=O)NS(=O)(=O)C21 | false | CCC1CC(C)(C)C2C(C(C)C)C12 | O=S1(=O)NCC2NC21 | 205.195 | 40.9059 | -2.4241 | 4 | 2 | 20 | 109.34 |
CC1CCC(NC1)=CS(=O)(=O)CO | CC1CCC(=CS(=O)(=O)CO)NC1 | false | CCC(C)(C)CC1CCC(C)CC1 | C=C1CCCCN1 | 205.279 | 50.4893 | 0.2119 | 4 | 2 | 28 | 66.4 |
CC=C(N1CC=CC1=O)S(N)(=O)=O | CC=C(N1CC=CC1=O)S(N)(=O)=O | true | CCC(C1CCCC1C)C(C)(C)C | O=C1C=CCN1 | 202.235 | 47.7172 | -0.4654 | 3 | 1 | 23 | 80.47 |
O=S1(=O)OC2=COCC=NNC1C2 | O=S1(=O)OC2=COCC=NNC1C2 | true | CC1(C)CC2CCCCCCC1C2 | O=S1(=O)OC2=COCC=NNC1C2 | 204.207 | 44.0725 | -0.4904 | 6 | 1 | 21 | 76.99 |
CCC(N(C)C(N)=S)C(=O)NC=C | C=CNC(=O)C(CC)N(C)C(N)=S | false | CCCC(C)C(CC)C(C)C(C)C | 201.295 | 56.9671 | 0.2001 | 2 | 2 | 28 | 58.36 | |
CN1C=CCC2=NOCON2C1=S | CN1C=CCC2=NOCON2C1=S | true | CC1CCCC2CCCCC2C1C | S=C1NC=CCC2=NOCON12 | 199.235 | 50.429 | 0.6553 | 4 | 0 | 22 | 37.3 |
COC1=NN2C=C(C)COC2=C1Cl | COc1nn2c(c1Cl)OCC(C)=C2 | false | CCC1CC2CC(C)CCC2C1C | C1=Cn2nccc2OC1 | 200.625 | 49.231 | 1.7983 | 4 | 0 | 22 | 36.28 |
N=C1NC2=C(OC=C2CCC=O)S1 | N=c1[nH]c2c(CCC=O)coc2s1 | false | CCCCC1CCC2CC(C)CC12 | N=c1[nH]c2ccoc2s1 | 196.231 | 48.6814 | 1.43337 | 4 | 2 | 21 | 69.85 |
CN1NCCC(N)=C(C#N)S1(=O)=O | CN1NCCC(N)=C(C#N)S1(=O)=O | true | CCC1C(C)CCCC(C)C1(C)C | O=S1(=O)C=CCCNN1 | 202.239 | 46.1289 | -1.14982 | 5 | 2 | 23 | 99.22 |
COC(NC(N)=N)=C(C)S(C)(=O)=O | COC(NC(=N)N)=C(C)S(C)(=O)=O | false | CCC(CC(C)C)C(C)C(C)(C)C | 207.255 | 49.6026 | -0.65053 | 4 | 3 | 26 | 105.27 | |
CC=CCNC(=N)CC1=NSN=C1 | CC=CCNC(=N)Cc1cnsn1 | false | CCCCCC(C)CC1CCCC1 | c1cnsn1 | 196.279 | 54.1564 | 1.22357 | 4 | 2 | 25 | 61.66 |
C=C1C2CN2C2=NS(=O)(=O)C(=C)C12 | C=C1C2C(=C)S(=O)(=O)N=C2N2CC12 | false | CC1C2CC2C2CC(C)(C)C(C)C12 | C=C1C2C(=C)S(=O)(=O)N=C2N2CC12 | 196.231 | 48.6188 | 0.1122 | 3 | 0 | 21 | 49.51 |
COC(=CC1COC1)C1=CC=CS1 | COC(=CC1COC1)c1cccs1 | false | CCC(CC1CCC1)C1CCCC1 | C(=CC1COC1)c1cccs1 | 196.271 | 53.614 | 2.3818 | 3 | 0 | 25 | 18.46 |
O=S(=O)(CCC1CN1)C1=NOC=C1 | O=S(=O)(CCC1CN1)c1ccon1 | false | CC(C)(CCC1CC1)C1CCCC1 | O=S(=O)(CCC1CN1)c1ccon1 | 202.235 | 44.9635 | -0.1898 | 5 | 1 | 23 | 82.11 |
CC(CN)=C(CO)NC(=S)NC=C | C=CNC(=S)NC(CO)=C(C)CN | false | CCCC(C)CC(CC)C(C)CC | 201.295 | 57.9066 | -0.181 | 3 | 4 | 28 | 70.31 | |
OS(=O)(=O)C1CCCCC(O1)C#N | N#CC1CCCCC(S(=O)(=O)O)O1 | false | CCC1CCCCC(C(C)(C)C)C1 | C1CCCOCC1 | 205.235 | 44.2906 | 0.68308 | 4 | 1 | 24 | 87.39 |
NCC1(CO1)C1NC(=N)OS1(=O)=O | N=C1NC(C2(CN)CO2)S(=O)(=O)O1 | false | CCC1(C2CC(C)CC2(C)C)CC1 | N=C1NC(C2CO2)S(=O)(=O)O1 | 207.211 | 42.3926 | -2.07543 | 6 | 3 | 22 | 117.8 |
COC1C(CC1(C)CN)S(O)(=O)=O | COC1C(S(=O)(=O)O)CC1(C)CN | false | CCC1C(C(C)(C)C)CC1(C)CC | C1CCC1 | 209.267 | 47.912 | -0.3735 | 4 | 2 | 28 | 89.62 |
CNC1=C(N)ON2C(N)=CC(Cl)=C12 | CNc1c(N)on2c(N)cc(Cl)c12 | false | CCC1C(C)CC2C(C)CC(C)C12 | c1cc2ccon2c1 | 200.629 | 53.0445 | 1.3918 | 5 | 3 | 22 | 81.62 |
CCC1(CC1(C)NN=C)NC(N)=S | C=NNC1(C)CC1(CC)NC(N)=S | false | CCCC1(C)CC1(CC)CC(C)C | C1CC1 | 200.311 | 58.6498 | 0.336 | 3 | 3 | 29 | 62.44 |
NC(=S)NC1CC2(C1)CC(=C)CO2 | C=C1COC2(C1)CC(NC(N)=S)C2 | false | CC(C)CC1CC2(CCC(C)C2)C1 | C=C1COC2(CCC2)C1 | 198.291 | 55.3831 | 0.6973 | 2 | 2 | 27 | 47.28 |
CCN1C=NCS(=O)(=O)C1(C)C#C | C#CC1(C)N(CC)C=NCS1(=O)=O | false | CCC1CCCC(C)(C)C1(C)CC | O=S1(=O)CN=CNC1 | 200.263 | 51.8968 | 0.0719 | 4 | 0 | 25 | 49.74 |
CC1(C)N(CC2=C1SC=N2)C=NN | CC1(C)c2scnc2CN1C=NN | false | CCCC1CC2CCCC2C1(C)C | c1nc2c(s1)CNC2 | 196.279 | 53.3624 | 1.0958 | 4 | 1 | 25 | 54.51 |
CC(N)C1=CSC(=N1)C1(C)CNC1 | CC(N)c1csc(C2(C)CNC2)n1 | false | CC(C)C1CCC(C2(C)CCC2)C1 | c1csc(C2CNC2)n1 | 197.307 | 54.9381 | 1.0237 | 4 | 2 | 28 | 50.94 |
NC1COS(=O)(=O)C1C1OCC=C1 | NC1COS(=O)(=O)C1C1C=CCO1 | false | CC1CCC(C)(C)C1C1CCCC1 | O=S1(=O)OCCC1C1C=CCO1 | 205.235 | 45.5152 | -1.0027 | 5 | 1 | 24 | 78.62 |
CC1CC2(CNC2)C(=O)CS1(=O)=O | CC1CC2(CNC2)C(=O)CS1(=O)=O | true | CC1CC2(CCC2)C(C)CC1(C)C | O=C1CS(=O)(=O)CCC12CNC2 | 203.263 | 48.1755 | -0.6479 | 4 | 1 | 26 | 63.24 |
CCC1C(C)C(O)S(=O)(=O)NC1=O | CCC1C(=O)NS(=O)(=O)C(O)C1C | false | CCC1C(C)CC(C)(C)C(C)C1C | O=C1CCCS(=O)(=O)N1 | 207.251 | 46.0143 | -0.5733 | 4 | 2 | 26 | 83.47 |
C=CC=CC=C1NC(=S)NC(=C)O1 | C=CC=CC=C1NC(=S)NC(=C)O1 | true | CCCCCC1CC(C)CC(C)C1 | C=C1NC(=S)NC(=C)O1 | 194.259 | 56.5144 | 1.5355 | 2 | 2 | 23 | 33.29 |
CC1NN(C=C)C(=O)NCS1(=O)=O | C=CN1NC(C)S(=O)(=O)CNC1=O | false | CCC1CC(C)C(C)(C)CCC1C | O=C1NCS(=O)(=O)CNN1 | 205.239 | 46.9522 | -0.622 | 4 | 2 | 24 | 78.51 |
C=C1CC=CN(OC=O)S(=O)(=O)C1 | C=C1CC=CN(OC=O)S(=O)(=O)C1 | true | CCCC1CCCC(C)CC1(C)C | C=C1CC=CNS(=O)(=O)C1 | 203.219 | 45.6718 | 0.1798 | 4 | 0 | 22 | 63.68 |
CNC(=S)NC1COC(C1)C(C)N | CNC(=S)NC1COC(C(C)N)C1 | false | CCC(C)CC1CCC(C(C)C)C1 | C1CCOC1 | 203.311 | 56.5878 | -0.415 | 3 | 3 | 30 | 59.31 |
CNCC1OCOC1CS(C)(=O)=O | CNCC1OCOC1CS(C)(=O)=O | true | CCCC1CCCC1CC(C)(C)C | C1COCO1 | 209.267 | 48.2505 | -1.0081 | 5 | 1 | 28 | 64.63 |
ClC1=CC(C=C)=CC(C=C)=C1C#C | C#Cc1c(Cl)cc(C=C)cc1C=C | false | CCC1CC(C)C(CC)C(CC)C1 | c1ccccc1 | 188.657 | 59.569 | 3.6073 | 0 | 0 | 22 | 0 |
CC(=C)C1(O)C=CS(=O)(=O)C1C#C | C#CC1C(O)(C(=C)C)C=CS1(=O)=O | false | CCC1C(C)(C)CCC1(C)C(C)C | O=S1(=O)C=CCC1 | 198.243 | 50.4446 | 0.2375 | 3 | 1 | 23 | 54.37 |
NCC(=NO)C1=CSC(C=C)=C1Cl | C=Cc1scc(C(CN)=NO)c1Cl | false | CCC1CCC(C(CC)CC)C1C | c1ccsc1 | 216.693 | 56.7979 | 2.1815 | 4 | 2 | 22 | 58.61 |
C=C1CC2OC1(C(=O)C#N)S2(=O)=O | C=C1CC2OC1(C(=O)C#N)S2(=O)=O | true | CCC(C)C12CC(CC1C)C2(C)C | C=C1CC2OC1S2(=O)=O | 199.187 | 40.9008 | -0.49362 | 5 | 0 | 18 | 84.23 |
C1C2C1C1CCC2N1C1=NC=CS1 | c1csc(N2C3CCC2C2CC23)n1 | false | C1CCC(C2C3CCC2C2CC23)C1 | c1csc(N2C3CCC2C2CC23)n1 | 192.287 | 53 | 2.1302 | 3 | 0 | 25 | 16.13 |
CC12NC1S(=O)(=O)C=CC=CC2O | CC12NC1S(=O)(=O)C=CC=CC2O | true | CC1CCCCC(C)(C)C2CC12C | O=S1(=O)C=CC=CCC2NC21 | 201.247 | 48.5353 | -0.4664 | 4 | 2 | 24 | 76.31 |
CC1=C(Cl)C2=C(S1)C=CC1CC2N1 | Cc1sc2c(c1Cl)C1CC(C=C2)N1 | false | CC1CC2CCC3CC(C3)C2C1C | C1=CC2CC(N2)c2ccsc21 | 211.717 | 57.3817 | 3.13972 | 2 | 1 | 23 | 12.03 |
NC1COCC=C1OC1=NSC=N1 | NC1COCC=C1Oc1ncsn1 | false | CC1CCCCC1CC1CCCC1 | C1=C(Oc2ncsn2)CCOC1 | 199.235 | 47.4144 | 0.1583 | 6 | 1 | 22 | 70.26 |
C=CN1C2(COC(C2)S1(=O)=O)C#C | C#CC12COC(C1)S(=O)(=O)N2C=C | false | CCC1C2(CC)CCC(C2)C1(C)C | O=S1(=O)NC2COC1C2 | 199.231 | 46.8768 | -0.1063 | 3 | 0 | 22 | 46.61 |
N=C1N=CSN1OCCCN1CC1 | N=c1ncsn1OCCCN1CC1 | false | CC1CCCC1CCCCC1CC1 | N=c1ncsn1OCCCN1CC1 | 200.267 | 48.4627 | -0.44163 | 6 | 1 | 25 | 53.91 |
CNC(C)CC(CN)NC(=S)NO | CNC(C)CC(CN)NC(=S)NO | true | CCC(C)CC(CC)CC(C)CC | 206.315 | 56.637 | -0.835 | 4 | 5 | 31 | 82.34 | |
CC(=C)C=CS(=O)(=O)C(C)=CC#N | C=C(C)C=CS(=O)(=O)C(C)=CC#N | false | CCCC(C)C(C)(C)CCC(C)C | 197.259 | 52.2438 | 1.91838 | 3 | 0 | 24 | 57.93 | |
NS(=O)(=O)C1=CCOC2C(C#C)C12 | C#CC1C2OCC=C(S(N)(=O)=O)C12 | false | CCC1C2CCCC(C(C)(C)C)C12 | C1=CC2CC2OC1 | 199.231 | 46.7432 | -0.5632 | 3 | 1 | 22 | 69.39 |
NS(=O)(=O)C1C=CNC(=O)C1C=C | C=CC1C(=O)NC=CC1S(N)(=O)=O | false | CCC1C(C)CCCC1C(C)(C)C | O=C1CCC=CN1 | 202.235 | 47.8649 | -0.9108 | 3 | 2 | 23 | 89.26 |
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