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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC=C1CS(=O)(=O)C2=C1C(O)=CS2 | CC=C1CS(=O)(=O)c2scc(O)c21 | false | CCC1CC(C)(C)C2CCC(C)C12 | C=C1CS(=O)(=O)c2sccc21 | 216.283 | 51.6876 | 1.6443 | 4 | 1 | 21 | 54.37 |
NN1SC(=CC1=NO)C(CO)C=C | C=CC(CO)c1cc(=NO)n(N)s1 | false | CCC1CC(C(CC)CC)CC1C | N=c1ccs[nH]1 | 201.251 | 49.8327 | -0.1848 | 6 | 3 | 24 | 83.77 |
CC1=C(NC=C(CO)C#N)SC=C1 | Cc1ccsc1NC=C(C#N)CO | false | CCC(CC)CCC1CCCC1C | c1ccsc1 | 194.259 | 53.4605 | 1.8682 | 4 | 2 | 23 | 56.05 |
CCC=CS(=O)(=O)N(C=O)C1CC1 | CCC=CS(=O)(=O)N(C=O)C1CC1 | true | CCCCC(C)(C)C(CC)C1CC1 | C1CC1 | 203.263 | 49.2758 | 0.8607 | 3 | 0 | 26 | 54.45 |
C=CC1C2CCNC(=O)NC(=S)N12 | C=CC1C2CCNC(=O)NC(=S)N12 | true | CCC1C2CCCC(C)CC(C)C12 | O=C1NCCC2CN2C(=S)N1 | 197.263 | 53.3614 | 0.213 | 2 | 2 | 24 | 44.14 |
O=S1(=O)CC2(CC=NO2)CC2CC12 | O=S1(=O)CC2(CC=NO2)CC2CC21 | false | CC1(C)CC2(CCCC2)CC2CC21 | O=S1(=O)CC2(CC=NO2)CC2CC21 | 201.247 | 47.2238 | 0.3383 | 4 | 0 | 24 | 55.73 |
CC(=C)C(=C)C1=C(SN=C1N)C=C | C=Cc1snc(N)c1C(=C)C(=C)C | false | CCC1CCC(C)C1C(C)C(C)C | c1cnsc1 | 192.287 | 60.4654 | 2.9576 | 3 | 1 | 25 | 38.91 |
C=CN(CCCC#C)S(=O)(=O)C=O | C#CCCCN(C=C)S(=O)(=O)C=O | false | CCCCCC(CC)C(C)(C)CC | 201.247 | 50.6403 | 0.3653 | 3 | 0 | 24 | 54.45 | |
COC(=C)N1C2CC2C(N)S1(=O)=O | C=C(OC)N1C2CC2C(N)S1(=O)=O | false | CCC(C)C1C2CC2C(C)C1(C)C | O=S1(=O)CC2CC2N1 | 204.251 | 46.7782 | -0.5773 | 4 | 1 | 25 | 72.63 |
OC(C1=NN=CS1)C12CC=CC1O2 | OC(c1nncs1)C12CC=CC1O2 | false | CC(C1CCCC1)C12CCCC1C2 | C1=CC2OC2(Cc2nncs2)C1 | 196.231 | 46.2298 | 0.669 | 5 | 1 | 21 | 58.54 |
CC(O)C1CCC11CCNC(=S)N1 | CC(O)C1CCC12CCNC(=S)N2 | false | CC1CCCC2(CCC2C(C)C)C1 | S=C1NCCC2(CCC2)N1 | 200.307 | 55.4892 | 0.3838 | 2 | 3 | 29 | 44.29 |
CC1=CC2=C(SC(N)=N2)N2CCC12 | CC1=Cc2nc(N)sc2N2CCC12 | false | CC1CC2CC(C)C3CCC3C2C1 | C1=CC2CCN2c2scnc21 | 193.275 | 55.9284 | 1.7209 | 4 | 1 | 24 | 42.15 |
CC1(N)C(=O)OC2=C1C(N)=C(N)S2 | CC1(N)C(=O)Oc2sc(N)c(N)c21 | false | CC1CC2CC(C)C(C)(C)C2C1C | O=C1Cc2ccsc2O1 | 199.235 | 50.3182 | 0.0054 | 6 | 3 | 22 | 104.36 |
COC1CCCONC(=S)N(C)O1 | COC1CCCONC(=S)N(C)O1 | true | CCC1CCCCCC(C)C(C)C1 | S=C1NOCCCCON1 | 206.267 | 50.5647 | 0.4222 | 4 | 1 | 27 | 42.96 |
CC#CC=CC=C1NS(=O)(=O)C=C1 | CC#CC=CC=C1C=CS(=O)(=O)N1 | false | CCCCCCC1CCC(C)(C)C1 | C=C1C=CS(=O)(=O)N1 | 195.243 | 51.8685 | 0.8965 | 2 | 1 | 22 | 46.17 |
C=CC1CNC(=S)N(N=C)C2CC12 | C=CC1CNC(=S)N(N=C)C2CC12 | true | CCC1CCC(C)C(CC)C2CC12 | S=C1NCCC2CC2N1 | 195.291 | 57.5707 | 0.9828 | 2 | 1 | 26 | 27.63 |
ONS(=O)(=O)N1CC(OC1=N)C=C | C=CC1CN(S(=O)(=O)NO)C(=N)O1 | false | CCC1CC(C)C(C(C)(C)CC)C1 | N=C1NCCO1 | 207.211 | 43.3447 | -0.96843 | 5 | 3 | 22 | 102.72 |
OCC1N(O)C(=S)NCC(=C)C1=O | C=C1CNC(=S)N(O)C(CO)C1=O | false | CCC1C(C)C(C)CCC(C)C1C | C=C1CNC(=S)NCC1=O | 202.235 | 49.247 | -0.9481 | 4 | 3 | 23 | 72.8 |
CN1CC1C1NS(=O)(=O)OC11CC1 | CN1CC1C1NS(=O)(=O)OC12CC2 | false | CC1CC1C1CC(C)(C)CC12CC2 | O=S1(=O)NC(C2CN2)C2(CC2)O1 | 204.251 | 45.3115 | -0.9338 | 4 | 1 | 25 | 58.41 |
CN(C)C(=S)N(C)NC(=O)C1CO1 | CN(C)C(=S)N(C)NC(=O)C1CO1 | true | CC(C)C(C)C(C)CC(C)C1CC1 | C1CO1 | 203.267 | 51.9307 | -0.8053 | 3 | 1 | 26 | 48.11 |
S=C1NN=CC2C(N12)C1=CC=NO1 | S=C1NN=CC2C(c3ccno3)N12 | false | CC1CCCC2C1C2C1CCCC1 | S=C1NN=CC2C(c3ccno3)N12 | 194.219 | 49.0967 | 0.2738 | 4 | 1 | 19 | 53.43 |
NC12CC1CCNC(=S)N1CCC21 | NC12CC1CCNC(=S)N1CCC12 | false | CC1CCCC2CC2(C)C2CCC12 | S=C1NCCC2CC2C2CCN12 | 197.307 | 55.3541 | 0.0563 | 2 | 2 | 28 | 41.29 |
O=S1(=O)COCC2=COCC=NN12 | O=S1(=O)COCC2=COCC=NN21 | false | CC1(C)CCCC2CCCCCC21 | O=S1(=O)COCC2=COCC=NN21 | 204.207 | 44.1048 | -0.5367 | 5 | 0 | 21 | 68.2 |
CC1N2C(=S)NNCC12C#CCO | CC1N2C(=S)NNCC12C#CCO | true | CCCCC12CCCC(C)C1C2C | S=C1NNCC2CN12 | 197.263 | 52.6302 | -1.1823 | 3 | 3 | 24 | 47.3 |
CC1C2C3CC1N=C1C=CSN1C23 | CC1C2CC3C1C3N1SC=CC1=N2 | false | CC1C2CC3CCCC3C3C(C2)C13 | C1=CC2=NC3CC4C(C3)C4N2S1 | 192.287 | 54.342 | 1.899 | 3 | 0 | 25 | 15.6 |
CN1CC(CN)S(=O)(=O)NCC1=O | CN1CC(CN)S(=O)(=O)NCC1=O | true | CCC1CC(C)C(C)CCC1(C)C | O=C1CNS(=O)(=O)CCN1 | 207.255 | 47.4019 | -2.2949 | 4 | 2 | 26 | 92.5 |
CC1=CN(C(=S)NO)C2(CC12)C=C | C=CC12CC1C(C)=CN2C(=S)NO | false | CCC(C)C1CC(C)C2CC12CC | C1=CC2CC2N1 | 196.275 | 54.1512 | 1.4142 | 2 | 2 | 25 | 35.5 |
NC1=NC=C(CC2=CC(O)=CN2)S1 | Nc1ncc(Cc2cc(O)c[nH]2)s1 | false | CC1CCC(CC2CCC(C)C2)C1 | c1c[nH]c(Cc2cncs2)c1 | 195.247 | 51.7899 | 1.3498 | 4 | 3 | 22 | 74.93 |
COC(C=NO)=C(NC(N)=S)C=C | C=CC(NC(N)=S)=C(C=NO)OC | false | CCCC(CC)C(CC)CC(C)C | 201.251 | 54.4316 | 0.3236 | 4 | 3 | 24 | 79.87 | |
CNC(CC1(N)CC1)C1=CC=CS1 | CNC(CC1(N)CC1)c1cccs1 | false | CCC(CC1(C)CC1)C1CCCC1 | c1csc(CCC2CC2)c1 | 196.319 | 56.8891 | 1.89 | 3 | 2 | 29 | 38.05 |
O=S1(=O)NCC#CC2=NC(N=C2)=N1 | O=S1(=O)N=C2N=CC(=N2)C#CCN1 | false | CC1(C)CCCCC2CCC(C2)C1 | O=S1(=O)N=C2N=CC(=N2)C#CCN1 | 196.191 | 48.0605 | -1.2808 | 4 | 1 | 17 | 83.25 |
C=C1CC2ONS(=O)(=O)C2C1C=O | C=C1CC2ONS(=O)(=O)C2C1C=O | true | CCC1C(C)CC2CCC(C)(C)C21 | C=C1CC2ONS(=O)(=O)C2C1 | 203.219 | 44.0275 | -0.6368 | 4 | 1 | 22 | 72.47 |
CNN1SN=C(C1=NO)C(C)(C)C | CNn1snc(C(C)(C)C)c1=NO | false | CCC1CCC(C(C)(C)C)C1CC | N=c1cns[nH]1 | 202.283 | 51.4382 | 0.7053 | 6 | 2 | 27 | 62.44 |
O=C1NNC(=S)N2CC2C=CC#C1 | O=C1C#CC=CC2CN2C(=S)NN1 | false | CC1CCCCC2CC2C(C)CC1 | O=C1C#CC=CC2CN2C(=S)NN1 | 193.231 | 51.2864 | -0.8505 | 2 | 2 | 20 | 44.14 |
O=C1C=NNC2CNC1CS2(=O)=O | O=C1C=NNC2CNC1CS2(=O)=O | true | CC1CCCC2CCC1CC2(C)C | O=C1C=NNC2CNC1CS2(=O)=O | 203.223 | 46.0002 | -2.1428 | 6 | 2 | 22 | 87.63 |
CC(O)C1=CN(O)C=C1NC(N)=S | CC(O)c1cn(O)cc1NC(N)=S | false | CC(C)CC1CC(C)CC1C(C)C | c1cc[nH]c1 | 201.251 | 52.6584 | 0.4342 | 4 | 4 | 24 | 83.44 |
CN1N=CCCC(C#C)N(N)C1=S | C#CC1CCC=NN(C)C(=S)N1N | false | CCC1CCCCC(C)C(C)C1C | S=C1NCCCC=NN1 | 196.279 | 56.7344 | 0.1602 | 3 | 1 | 25 | 44.86 |
COC1=C(SC=C1)C1CCCC1C | COc1ccsc1C1CCCC1C | false | CCC1CCCC1C1CCCC1C | c1csc(C2CCCC2)c1 | 196.315 | 56.627 | 3.6603 | 2 | 0 | 29 | 9.23 |
CC1CCC=C1C1CONC(=S)N1 | CC1CCC=C1C1CONC(=S)N1 | true | CC1CCCC(C2CCCC2C)C1 | S=C1NOCC(C2=CCCC2)N1 | 198.291 | 55.0904 | 1.1206 | 2 | 2 | 27 | 33.29 |
CC12N=C3NN=CC3C1OS2(=O)=O | CC12N=C3NN=CC3C1OS2(=O)=O | true | CC1(C)CC2C3CCCC3CC21C | O=S1(=O)OC2C3C=NNC3=NC21 | 201.207 | 44.7505 | -0.9515 | 6 | 1 | 20 | 80.12 |
CCON=C1SNN=C1CC1CO1 | CCON=c1s[nH]nc1CC1CO1 | false | CCCCC1CCCC1CC1CC1 | N=c1s[nH]nc1CC1CO1 | 201.251 | 47.0977 | 0.2647 | 5 | 1 | 24 | 62.8 |
CNN=C1NC(=CS1)C1CC=NO1 | CNN=c1[nH]c(C2CC=NO2)cs1 | false | CCCC1CCC(C2CCCC2)C1 | N=c1[nH]c(C2CC=NO2)cs1 | 198.251 | 50.2274 | 0.5585 | 5 | 2 | 23 | 61.77 |
CC(=CNC(N)=S)C(C)(C=C)C=C | C=CC(C)(C=C)C(C)=CNC(N)=S | false | CCC(C)(CC)C(C)CCC(C)C | 196.319 | 62.1791 | 2.1017 | 1 | 2 | 29 | 38.05 | |
CCC1=CC=C2C1N=C1SC=CN21 | CCC1=CC=C2C1N=C1SC=CN21 | true | CCC1CCC2C3CCCC3CC12 | C1=CC2N=C3SC=CN3C2=C1 | 190.271 | 56.25 | 2.4785 | 3 | 0 | 23 | 15.6 |
N=C1SC=C2N1N1CC1C21CCC1 | N=c1scc2n1N1CC1C21CCC1 | false | CC1CCC2C1C1CC1C21CCC1 | N=c1scc2n1N1CC1C21CCC1 | 193.275 | 50.5647 | 0.78457 | 4 | 1 | 24 | 31.79 |
CC(O)C1(CC1CC#C)NC(N)=S | C#CCC1CC1(NC(N)=S)C(C)O | false | CCCC1CC1(CC(C)C)C(C)C | C1CC1 | 198.291 | 55.8899 | -0.0176 | 2 | 3 | 27 | 58.28 |
C=CCCC(=C)CNC1=CSC=C1 | C=CCCC(=C)CNc1ccsc1 | false | CCCCC(C)CCC1CCCC1 | c1ccsc1 | 193.315 | 61.3797 | 3.6824 | 2 | 1 | 28 | 12.03 |
CNN1C(CC(C)=O)C(=C)NC1=S | C=C1NC(=S)N(NC)C1CC(C)=O | false | CCC1C(C)CC(C)C1CC(C)C | C=C1CNC(=S)N1 | 199.279 | 54.8584 | 0.1723 | 3 | 2 | 26 | 44.37 |
CCN(C(=N)COC)C(=S)NC=C | C=CNC(=S)N(CC)C(=N)COC | false | CCCC(C)C(CC)C(C)CCC | 201.295 | 57.9134 | 0.94997 | 3 | 2 | 28 | 48.35 | |
CCC1CN=CN(CS(O)(=O)=O)N1 | CCC1CN=CN(CS(=O)(=O)O)N1 | false | CCC1CCCC(CC(C)(C)C)C1 | C1=NCCNN1 | 207.255 | 48.8283 | -0.5412 | 5 | 2 | 26 | 82 |
CON(C=CC)C(=N)C1=NSN=C1 | CC=CN(OC)C(=N)c1cnsn1 | false | CCCC(CC)C(C)C1CCCC1 | c1cnsn1 | 198.251 | 50.3997 | 1.26047 | 5 | 1 | 23 | 62.1 |
CC1CNC(=S)N1C(=N)C(=C)C#C | C#CC(=C)C(=N)N1C(=S)NCC1C | false | CCC(C)C(C)C1C(C)CCC1C | S=C1NCCN1 | 193.275 | 57.6014 | 0.73167 | 2 | 2 | 24 | 39.12 |
CC1C2NC(=S)NC(C)C12CCN | CC1NC(=S)NC2C(C)C12CCN | false | CCCC12C(C)CC(C)CC1C2C | S=C1NCC2CC2N1 | 199.323 | 57.3878 | 0.2061 | 2 | 3 | 30 | 50.08 |
CC1=CC2C(C1)C1N2C=CS1(=O)=O | CC1=CC2C(C1)C1N2C=CS1(=O)=O | true | CC1CC2C3CCC(C)(C)C3C2C1 | O=S1(=O)C=CN2C3C=CCC3C21 | 197.259 | 49.3388 | 0.8625 | 3 | 0 | 24 | 37.38 |
CC1CS(=O)(=O)C2=C(CC(=O)O2)N1 | CC1CS(=O)(=O)C2=C(CC(=O)O2)N1 | true | CC1CC2CC(C)CC(C)(C)C2C1 | O=C1CC2=C(O1)S(=O)(=O)CCN2 | 203.219 | 44.1195 | -0.4911 | 5 | 1 | 22 | 72.47 |
NC(=O)C1CNN2C1=CCS2(=O)=O | NC(=O)C1CNN2C1=CCS2(=O)=O | true | CC(C)C1CCC2C1CCC2(C)C | O=S1(=O)CC=C2CCNN21 | 203.223 | 44.3959 | -1.8646 | 4 | 2 | 22 | 92.5 |
CC1C(CN)CCC2=C1SC(=N)N2 | CC1c2sc(=N)[nH]c2CCC1CN | false | CCC1CCC2CC(C)CC2C1C | N=c1[nH]c2c(s1)CCCC2 | 197.307 | 53.8048 | 1.18027 | 3 | 3 | 28 | 65.66 |
NCC1NCC1N=C1ONC=C1Cl | NCC1NCC1N=c1o[nH]cc1Cl | false | CCC1CCC1CC1CCCC1C | c1cc(=NC2CNC2)o[nH]1 | 202.645 | 48.2648 | -0.5391 | 4 | 3 | 24 | 79.34 |
CCS(=O)(=O)N(C)C1C=NN=C1C | CCS(=O)(=O)N(C)C1C=NN=C1C | true | CCC(C)(C)C(C)C1CCCC1C | C1=NN=CC1 | 203.267 | 52.6128 | 0.0968 | 4 | 0 | 26 | 62.1 |
CC1=C(Cl)C2=C(N1)N1OC=NC1=C2 | Cc1[nH]c2c(cc3ncon32)c1Cl | false | CC1CC2C3CCCC3CC2C1C | c1cc2cc3ncon3c2[nH]1 | 195.609 | 49.0617 | 2.37042 | 3 | 1 | 19 | 46.23 |
C=C1CCCC2=C(CC1)SC(=O)O2 | C=C1CCCc2oc(=O)sc2CC1 | false | CC1CCCC2CC(C)CC2CC1 | C=C1CCCc2oc(=O)sc2CC1 | 196.271 | 53.254 | 2.5264 | 3 | 0 | 25 | 30.21 |
CN1C=C(Cl)C(=C1)C(C)(C=O)C#N | Cn1cc(Cl)c(C(C)(C#N)C=O)c1 | false | CCC(C)(CC)C1CC(C)CC1C | c1cc[nH]c1 | 196.637 | 49.452 | 1.65868 | 3 | 0 | 22 | 45.79 |
NC1CC2CC1(CC#C)S(=O)(=O)O2 | C#CCC12CC(CC1N)OS2(=O)=O | false | CCCC12CC(CC1C)CC2(C)C | O=S1(=O)OC2CCC1C2 | 201.247 | 47.1832 | -0.4018 | 4 | 1 | 24 | 69.39 |
CC1(C)CN2C1C1NCC2S1(=O)=O | CC1(C)CN2C1C1NCC2S1(=O)=O | true | CC1(C)CC2C1C1CCC2C1(C)C | O=S1(=O)C2NCC1N1CCC21 | 202.279 | 48.7735 | -0.6194 | 4 | 1 | 27 | 49.41 |
CC1=CC=C(S1)C(N)C1=COC=C1 | Cc1ccc(C(N)c2ccoc2)s1 | false | CC1CCC(C(C)C2CCCC2)C1 | c1csc(Cc2ccoc2)c1 | 193.271 | 53.7944 | 2.69762 | 3 | 1 | 24 | 39.16 |
O=S1(=O)C=NOCC2(CN2)C1C#N | N#CC1C2(CN2)CON=CS1(=O)=O | false | CCC1C(C)(C)CCCCC12CC2 | O=S1(=O)C=NOCC2(CN2)C1 | 201.207 | 43.4985 | -1.39112 | 6 | 1 | 20 | 101.46 |
CC1(CC2CNC(=S)N2C1)C1CN1 | CC1(C2CN2)CC2CNC(=S)N2C1 | false | CC1CCC2CC(C)(C3CC3)CC12 | S=C1NCC2CC(C3CN3)CN12 | 197.307 | 55.6094 | -0.0731 | 2 | 2 | 28 | 37.21 |
OC1=CC2=C(C3NC13)C(C=C)=CS2 | C=Cc1csc2c1C1NC1C(O)=C2 | false | CCC1CCC2CC(C)C3CC3C12 | C1=CC2NC2c2ccsc21 | 191.255 | 54.6805 | 2.3165 | 3 | 2 | 22 | 42.17 |
CN1C(=O)N(O)C=NC=CS1(=O)=O | CN1C(=O)N(O)C=NC=CS1(=O)=O | true | CC1CCCCC(C)(C)C(C)C1C | O=C1NC=NC=CS(=O)(=O)N1 | 205.195 | 43.3363 | -0.4277 | 5 | 1 | 20 | 90.28 |
CC#CC(=O)C1=C(CC=C)SN=C1 | C=CCc1sncc1C(=O)C#CC | false | CCCC(C)C1CCCC1CCC | c1cnsc1 | 191.255 | 53.7955 | 2.0776 | 3 | 0 | 22 | 29.96 |
C1OCC11CN=CN1C1=NSC=N1 | C1=NCC2(COC2)N1c1ncsn1 | false | C1CCC(C2CCCC23CCC3)C1 | C1=NCC2(COC2)N1c1ncsn1 | 196.235 | 49.297 | 0.1554 | 6 | 0 | 21 | 50.61 |
CC(C)C1=CC(Cl)=CC2=NCCN12 | CC(C)C1=CC(Cl)=CC2=NCCN12 | true | CC1CC2CCCC2C(C(C)C)C1 | C1=CC2=NCCN2C=C1 | 196.681 | 55.865 | 2.3767 | 2 | 0 | 26 | 15.6 |
C=CN=C(NCC1=CC=NS1)C=O | C=CN=C(C=O)NCc1ccns1 | false | CCCC(CC)CCC1CCCC1 | c1cnsc1 | 195.247 | 52.6497 | 0.9736 | 4 | 1 | 22 | 54.35 |
ON1N2C=CC(=C)CC2=C(Cl)C1=O | C=C1C=Cn2c(c(Cl)c(=O)n2O)C1 | false | CC1CCC2C(C)C(C)C(C)C2C1 | C=C1C=Cn2[nH]c(=O)cc2C1 | 198.609 | 49.0605 | 1.1235 | 4 | 1 | 20 | 47.16 |
CC12NC3C1COCC3(C)S2(=O)=O | CC12COCC3C1NC3(C)S2(=O)=O | false | CC12CCCC3C1CC3(C)C2(C)C | O=S1(=O)C2COCC3C2NC31 | 203.263 | 46.9625 | -0.4921 | 4 | 1 | 26 | 55.4 |
C=CN1OCOCC2CN2S1(=O)=O | C=CN1OCOCC2CN2S1(=O)=O | true | CCC1CCCCC2CC2C1(C)C | O=S1(=O)NOCOCC2CN21 | 206.223 | 43.3538 | -0.7198 | 4 | 0 | 23 | 58.85 |
O=S1(=O)NOC2CC2C2CN=CN12 | O=S1(=O)NOC2CC2C2CN=CN21 | false | CC1(C)CCC2CC2C2CCCC21 | O=S1(=O)NOC2CC2C2CN=CN21 | 203.223 | 44.0215 | -1.133 | 4 | 1 | 22 | 71 |
NC(C=C)C1(CO)NS(=O)(=O)C=C1 | C=CC(N)C1(CO)C=CS(=O)(=O)N1 | false | CCC(C)C1(CC)CCC(C)(C)C1 | O=S1(=O)C=CCN1 | 204.251 | 49.1847 | -1.3225 | 4 | 3 | 25 | 92.42 |
CC1(CCN1)C(CO)=CS(N)(=O)=O | CC1(C(=CS(N)(=O)=O)CO)CCN1 | false | CCC(CC(C)(C)C)C1(C)CCC1 | C1CNC1 | 206.267 | 49.3007 | -1.0969 | 4 | 3 | 27 | 92.42 |
ClC1=CC(CC2CN2)=NC(=O)C=C1 | O=c1ccc(Cl)cc(CC2CN2)n1 | false | CC1CCC(C)CC(CC2CC2)C1 | O=c1ccccc(CC2CN2)n1 | 196.637 | 51.0117 | 0.6095 | 3 | 1 | 22 | 51.9 |
CNNC1=NC(C#N)S(=O)(=O)CO1 | CNNC1=NC(C#N)S(=O)(=O)CO1 | true | CCCC1CCC(C)(C)C(CC)C1 | O=S1(=O)CN=COC1 | 204.211 | 43.9032 | -1.68142 | 7 | 2 | 21 | 103.58 |
CN=C1N(CCO)C(=S)N(N)C1=C | C=C1C(=NC)N(CCO)C(=S)N1N | false | CCCC1C(C)C(C)C(C)C1CC | C=C1NC(=S)NC1=N | 200.267 | 54.9152 | -0.7031 | 4 | 2 | 25 | 65.09 |
CC(=O)S(=O)(=O)C12OC1CCC2=C | C=C1CCC2OC12S(=O)(=O)C(C)=O | false | CC(C)C(C)(C)C12CC1CCC2C | C=C1CCC2OC12 | 202.231 | 45.5788 | 0.3928 | 4 | 0 | 23 | 63.74 |
CNCCC1=CC(C=CC)=C(N)S1 | CC=Cc1cc(CCNC)sc1N | false | CCCCC1CC(C)C(CCC)C1 | c1ccsc1 | 196.319 | 61.0701 | 2.1253 | 3 | 2 | 29 | 38.05 |
NN(C1CC(=C)C=CC=C1)C(N)=S | C=C1C=CC=CC(N(N)C(N)=S)C1 | false | CC1CCCCC(C(C)C(C)C)C1 | C=C1C=CC=CCC1 | 195.291 | 58.6368 | 0.8466 | 2 | 2 | 26 | 55.28 |
CCN(C)C1=C(C)C(N)=C(CC)S1 | CCc1sc(N(C)CC)c(C)c1N | false | CCC(C)C1CC(CC)C(C)C1C | c1ccsc1 | 198.335 | 61.7904 | 2.65722 | 3 | 1 | 31 | 29.26 |
CN1C(=O)C(C=O)(C#C)N(C)C1=S | C#CC1(C=O)C(=O)N(C)C(=S)N1C | false | CCC1(CC)C(C)C(C)C(C)C1C | O=C1CNC(=S)N1 | 196.231 | 50.759 | -0.754 | 3 | 0 | 21 | 40.62 |
O=C1SN2CC#CCN=CNC1=N2 | O=c1sn2nc1NC=NCC#CC2 | false | CC1CC2CCCCCCCC1C2 | O=c1sn2nc1NC=NCC#CC2 | 194.219 | 51.1317 | -0.238 | 6 | 1 | 19 | 59.28 |
C=C1OC2=CS(=O)(=O)C(=C)C22CC12 | C=C1OC2=CS(=O)(=O)C(=C)C23CC13 | false | CC1CC2CC(C)(C)C(C)C23CC13 | C=C1OC2=CS(=O)(=O)C(=C)C23CC13 | 196.227 | 46.9078 | 1.3201 | 3 | 0 | 21 | 43.37 |
COC1CN=C(N)C=CS(=O)(=O)C1 | COC1CN=C(N)C=CS(=O)(=O)C1 | true | CCC1CCC(C)CCC(C)(C)C1 | O=S1(=O)C=CC=NCCC1 | 204.251 | 50.2132 | -0.6993 | 5 | 1 | 25 | 81.75 |
CC1NNC(=S)NC(C)C(C=C)=C1 | C=CC1=CC(C)NNC(=S)NC1C | false | CCC1CC(C)CCC(C)CC1C | S=C1NCC=CCNN1 | 197.307 | 59.2091 | 0.8581 | 2 | 3 | 28 | 36.09 |
CN1C2C3NC3C(C)(C1=O)S2(=O)=O | CN1C(=O)C2(C)C3NC3C1S2(=O)=O | false | CC1C2C3CC3C(C)(C1C)C2(C)C | O=C1NC2C3NC3C1S2(=O)=O | 202.235 | 44.5945 | -1.688 | 4 | 1 | 23 | 76.39 |
NCC1=NNS(=O)(=O)C(=CN)C1=C | C=C1C(=CN)S(=O)(=O)NN=C1CN | false | CCC1CCC(C)(C)C(CC)C1C | C=C1C=NNS(=O)(=O)C1=C | 202.239 | 49.9553 | -1.4096 | 5 | 3 | 23 | 110.57 |
C=C1NS(=O)(=O)NN(CC=C1)C=N | C=C1C=CCN(C=N)NS(=O)(=O)N1 | false | CCC1CCCC(C)CC(C)(C)C1 | C=C1C=CCNNS(=O)(=O)N1 | 202.239 | 48.9609 | -0.68203 | 3 | 3 | 23 | 85.29 |
CC1C=NN=C(C1O)C1=NSC=C1 | CC1C=NN=C(c2ccsn2)C1O | false | CC1CCCC(C2CCCC2)C1C | C1=NN=C(c2ccsn2)CC1 | 195.247 | 52.3138 | 0.9286 | 5 | 1 | 22 | 57.84 |
CC1=NNCS(=O)(=O)C1C#CC#C | C#CC#CC1C(C)=NNCS1(=O)=O | false | CCCCC1C(C)CCCC1(C)C | O=S1(=O)CC=NNC1 | 196.231 | 50.4285 | -0.657 | 4 | 1 | 21 | 58.53 |
NC1C2C=CCC2C2CN2S1(=O)=O | NC1C2C=CCC2C2CN2S1(=O)=O | true | CC1C2CCCC2C2CC2C1(C)C | O=S1(=O)CC2C=CCC2C2CN21 | 200.263 | 48.1262 | -0.5089 | 3 | 1 | 25 | 63.17 |
CC1=NN(C2CCC2(C)N)C(=O)S1 | Cc1nn(C2CCC2(C)N)c(=O)s1 | false | CC1CC(C)C(C2CCC2(C)C)C1 | O=c1scnn1C1CCC1 | 199.279 | 51.9744 | 0.66552 | 5 | 1 | 26 | 60.91 |
COCC(N)CC1=CC(Cl)=CN1O | COCC(N)Cc1cc(Cl)cn1O | false | CCCC(C)CC1CC(C)CC1C | c1cc[nH]c1 | 204.657 | 50.1819 | 0.895 | 4 | 2 | 26 | 60.41 |
CN1C2COC(=C)C12CS(N)(=O)=O | C=C1OCC2N(C)C12CS(N)(=O)=O | false | CC1CCC2C(C)C12CC(C)(C)C | C=C1OCC2NC12 | 204.251 | 47.3482 | -1.1284 | 4 | 1 | 25 | 72.4 |
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