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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1NC(=S)N(C=N)C(C=C)C1=C | C=CC1C(=C)C(C)NC(=S)N1C=N | false | CCC1C(C)CC(C)C(C)C1CC | C=C1CNC(=S)NC1 | 195.291 | 58.9434 | 1.28287 | 2 | 2 | 26 | 39.12 |
CC1C(O)S(=O)(=O)C2=C1C(C)=NS2 | Cc1nsc2c1C(C)C(O)S2(=O)=O | false | CC1CCC2C1C(C)C(C)C2(C)C | O=S1(=O)CCc2cnsc21 | 219.287 | 48.4586 | 0.66072 | 5 | 1 | 22 | 67.26 |
O=S1(=O)NN=CC2(CC12)C=CC#N | N#CC=CC12C=NNS(=O)(=O)C1C2 | false | CCCCC12CCCC(C)(C)C1C2 | O=S1(=O)NN=CC2CC21 | 197.219 | 46.1385 | -0.25632 | 4 | 1 | 20 | 82.32 |
CCCC1=CN(C=NC1C)C(N)=S | CCCC1=CN(C(N)=S)C=NC1C | false | CCCC1CC(C(C)C)CCC1C | C1=CNC=NC1 | 197.307 | 59.5694 | 1.6464 | 2 | 1 | 28 | 41.62 |
CCC1=CC2=C(OC1)C(SN2)=NC | CCC1=Cc2[nH]sc(=NC)c2OC1 | false | CCC1CCC2C(CC)CCC2C1 | N=c1s[nH]c2c1OCC=C2 | 196.275 | 53.9197 | 1.7925 | 3 | 1 | 25 | 37.38 |
ON1C=NNC2(CC(=O)C2)S1(=O)=O | O=C1CC2(C1)NN=CN(O)S2(=O)=O | false | CC1CC2(CCCC(C)C2(C)C)C1 | O=C1CC2(C1)NN=CNS2(=O)=O | 205.195 | 41.145 | -1.3869 | 6 | 2 | 20 | 99.07 |
CC(C)NN=COC1=NC(C)=NS1 | Cc1nsc(OC=NNC(C)C)n1 | false | CC(C)CCCCC1CCC(C)C1 | c1ncsn1 | 200.267 | 52.0377 | 1.16662 | 6 | 1 | 25 | 59.4 |
CC(=N)N1N2CC2C(C)(C)NC1=S | CC(=N)N1C(=S)NC(C)(C)C2CN21 | false | CC(C)C1C(C)CC(C)(C)C2CC12 | S=C1NCC2CN2N1 | 198.295 | 55.5464 | 0.55147 | 3 | 2 | 27 | 42.13 |
OCC1=CS(=O)(=O)C=CC(=O)C1=C | C=C1C(=O)C=CS(=O)(=O)C=C1CO | false | CCC1CC(C)(C)CCC(C)C1C | C=C1C=CS(=O)(=O)C=CC1=O | 200.215 | 47.3756 | -0.07 | 4 | 1 | 21 | 71.44 |
CC12CS(=O)(=O)C1(C)C(NN2)=NO | CC12CS(=O)(=O)C1(C)C(=NO)NN2 | false | CCC1CCC2(C)CC(C)(C)C12C | N=C1NNC2CS(=O)(=O)C12 | 205.239 | 46.0897 | -1.1723 | 5 | 3 | 24 | 90.79 |
CC#CC1=C(CNC(C)=N)SN=C1 | CC#Cc1cnsc1CNC(C)=N | false | CCCC1CCCC1CCC(C)C | c1cnsc1 | 193.275 | 54.9064 | 1.60127 | 3 | 2 | 24 | 48.77 |
CC(C)C1=NOCC1=CS(N)(=O)=O | CC(C)C1=NOCC1=CS(N)(=O)=O | true | CC(C)C1CCCC1CC(C)(C)C | C=C1C=NOC1 | 204.251 | 49.4152 | 0.201 | 4 | 1 | 25 | 81.75 |
OCC1=CSC(=O)N1C(=N)N1CC1 | N=C(N1CC1)n1c(CO)csc1=O | false | CCC1CCC(C)C1C(C)C1CC1 | N=C(N1CC1)n1ccsc1=O | 199.235 | 49.1995 | -0.49943 | 5 | 2 | 22 | 69.09 |
COCC1NN=C2CS(=O)(=O)CC12 | COCC1NN=C2CS(=O)(=O)CC21 | false | CCCC1CCC2CC(C)(C)CC12 | O=S1(=O)CC2=NNCC2C1 | 204.251 | 48.3785 | -0.9948 | 5 | 1 | 25 | 67.76 |
CC1=C(Cl)C=CC(NO)=C1CCO | Cc1c(Cl)ccc(NO)c1CCO | false | CCCC1C(CC)CCC(C)C1C | c1ccccc1 | 201.653 | 52.388 | 1.98432 | 3 | 3 | 25 | 52.49 |
COS(=O)(=O)CN(C)C=NC(N)=O | COS(=O)(=O)CN(C)C=NC(N)=O | true | CCC(C)(C)CC(C)CCC(C)C | 209.227 | 46.6342 | -1.0411 | 4 | 1 | 24 | 102.06 | |
COS(=O)(=O)C(=N)N1C=CC(N)=C1 | COS(=O)(=O)C(=N)n1ccc(N)c1 | false | CCC(C)(C)C(C)C1CCC(C)C1 | c1cc[nH]c1 | 203.223 | 47.8979 | -0.17063 | 6 | 2 | 22 | 98.17 |
COC1CC(C)N(N=C)C(=S)NO1 | C=NN1C(=S)NOC(OC)CC1C | false | CCC1CCC(C)C(CC)C(C)C1 | S=C1NCCCON1 | 203.267 | 53.0827 | 0.4748 | 4 | 1 | 26 | 46.09 |
CC(C)C1=CC(C)N2C(=O)SC=C12 | CC(C)C1=CC(C)n2c1csc2=O | false | CC(C)C1CC(C)C2C(C)CCC12 | O=c1scc2n1CC=C2 | 195.287 | 56.105 | 2.5238 | 3 | 0 | 26 | 22 |
CC=NN1C(CS1(=O)=O)(C=O)C=O | CC=NN1C(C=O)(C=O)CS1(=O)=O | false | CCCC1C(C)(C)CC1(CC)CC | O=S1(=O)CCN1 | 204.207 | 44.6508 | -1.2259 | 5 | 0 | 21 | 83.88 |
CC(C)=COC1=C(C)C(Cl)=C(N)N1 | CC(C)=COc1[nH]c(N)c(Cl)c1C | false | CC(C)CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 200.669 | 55.0111 | 2.86122 | 2 | 2 | 26 | 51.04 |
CC(CO)C1=C(N)C(=O)N(S1)C=N | CC(CO)c1sn(C=N)c(=O)c1N | false | CCC(C)C1CC(CC)C(C)C1C | O=c1ccs[nH]1 | 201.251 | 52.6739 | 0.04297 | 6 | 3 | 24 | 92.1 |
CCC=C(C=O)C1=C(CC)SN=N1 | CCC=C(C=O)c1nnsc1CC | false | CCCC(CC)C1CCCC1CC | c1csnn1 | 196.275 | 53.619 | 2.0928 | 4 | 0 | 25 | 42.85 |
COC1=C(C2C=CC=C2)C(=O)SN1 | COc1[nH]sc(=O)c1C1C=CC=C1 | false | CCC1CCC(C)C1C1CCCC1 | O=c1s[nH]cc1C1C=CC=C1 | 195.243 | 52.5127 | 1.6546 | 3 | 1 | 22 | 42.09 |
CCOS(=O)(=O)NC1(C)CC1(C)O | CCOS(=O)(=O)NC1(C)CC1(C)O | true | CCCC(C)(C)CC1(C)CC1(C)C | C1CC1 | 209.267 | 47.3273 | -0.2293 | 4 | 2 | 28 | 75.63 |
CC=CC1=NN(C(N)=S)C(C1)=NC | CC=CC1=NN(C(N)=S)C(=NC)C1 | false | CCCC1CC(CC)C(C(C)C)C1 | N=C1CC=NN1 | 196.279 | 58.8494 | 0.8961 | 3 | 1 | 25 | 53.98 |
NC(=S)N1CC(CO)CC(N1)C=C | C=CC1CC(CO)CN(C(N)=S)N1 | false | CCC1CC(CC)CC(C(C)C)C1 | C1CCNNC1 | 201.295 | 55.8049 | -0.3966 | 3 | 3 | 28 | 61.52 |
CC12C3CC1C(C3)CC(=O)S2(=O)=O | CC12C3CC(CC(=O)S1(=O)=O)C2C3 | false | CC1CC2CC3CC2C3(C)C1(C)C | O=C1CC2CC3CC2C3S1(=O)=O | 200.259 | 46.6528 | 0.7462 | 3 | 0 | 25 | 51.21 |
CCN1SC(=NN)C2=C1COC=C2 | CCn1sc(=NN)c2c1COC=C2 | false | CCC1CC(CC)C2CCCCC12 | N=c1s[nH]c2c1C=COC2 | 197.263 | 51.5564 | 0.8448 | 5 | 1 | 24 | 52.54 |
NC(=S)NC1CC=NOC2CCC12 | NC(=S)NC1CC=NOC2CCC12 | true | CC(C)CC1CCCCC2CCC21 | C1=NOC2CCC2CC1 | 199.279 | 54.4151 | 0.3729 | 3 | 2 | 26 | 59.64 |
NC(=S)N1C=CC2CC1S(=O)(=O)O2 | NC(=S)N1C=CC2CC1S(=O)(=O)O2 | true | CC(C)C1CCC2CC1C(C)(C)C2 | O=S1(=O)OC2C=CNC1C2 | 220.275 | 49.9622 | -0.4959 | 4 | 1 | 21 | 72.63 |
COC1=C(OC(C)C)SC(=C1)C#C | C#Cc1cc(OC)c(OC(C)C)s1 | false | CCC1CC(CC)C(CC(C)C)C1 | c1ccsc1 | 196.271 | 54.57 | 2.5252 | 3 | 0 | 25 | 18.46 |
CC1N=C(NOCCS1(=O)=O)C=C | C=CC1=NC(C)S(=O)(=O)CCON1 | false | CCC1CCCCC(C)(C)C(C)C1 | O=S1(=O)CCONC=NC1 | 204.251 | 49.9685 | -0.1335 | 5 | 1 | 25 | 67.76 |
CC1=C(NC(N)=S)C2(COC2)CO1 | CC1=C(NC(N)=S)C2(COC2)CO1 | true | CC(C)CC1C(C)CCC12CCC2 | C1=CC2(CO1)COC2 | 200.263 | 51.8251 | 0.0979 | 3 | 2 | 25 | 56.51 |
ON=CC(C=CC=C)C1=NSN=N1 | C=CC=CC(C=NO)c1nnsn1 | false | CCCCC(CCC)C1CCCC1 | c1nnsn1 | 196.235 | 50.0605 | 1.2189 | 6 | 1 | 21 | 71.26 |
CC1=C2C(SC3=C2NC(=O)C3)=NS1 | Cc1snc2sc3c(c12)NC(=O)C3 | false | CC1CC2CC3CCC(C)C3C2C1 | O=C1Cc2sc3nscc3c2N1 | 210.283 | 54.5677 | 2.16082 | 4 | 1 | 19 | 41.99 |
CC(C)C(CCN)=CC1=CC=CS1 | CC(C)C(=Cc1cccs1)CCN | false | CCCC(CC1CCCC1)C(C)C | c1ccsc1 | 195.331 | 60.8054 | 3.1363 | 2 | 1 | 30 | 26.02 |
NC1=NC(N)=C(CC(O)CC#C)S1 | C#CCC(O)Cc1sc(N)nc1N | false | CCCC(C)CC1CC(C)CC1C | c1cscn1 | 197.263 | 54.0996 | 0.2342 | 5 | 3 | 24 | 85.16 |
NC1C2COC2CNC2=C1SC=C2 | NC1c2sccc2NCC2OCC21 | false | CC1C2CCCC2CCC2CCC21 | c1cc2c(s1)CC1COC1CN2 | 196.275 | 52.9671 | 1.1884 | 4 | 2 | 25 | 47.28 |
CC1=C2C(=CO1)C(Cl)=CC=C2CO | Cc1occ2c(Cl)ccc(CO)c12 | false | CCC1CCC(C)C2CCC(C)C12 | c1ccc2cocc2c1 | 196.633 | 51.8838 | 2.88692 | 2 | 1 | 22 | 33.37 |
CC(=CC=CC1=NSNC1=O)C#N | CC(C#N)=CC=Cc1ns[nH]c1=O | false | CCC(C)CCCC1CCCC1C | O=c1cns[nH]1 | 193.231 | 51.1387 | 1.31448 | 4 | 1 | 20 | 69.54 |
O=C(C#C)C1C2C3CC3NC(=S)N12 | C#CC(=O)C1C2C3CC3NC(=S)N12 | false | CCC(C)C1C2C(C)CC3CC3C12 | S=C1NC2CC2C2CN12 | 192.243 | 50.8837 | -0.4819 | 2 | 1 | 21 | 32.11 |
O=S(=O)(OCC1=COC=CO1)C#C | C#CS(=O)(=O)OCC1=COC=CO1 | false | CCC(C)(C)CCC1CCCCC1 | C1=COC=CO1 | 202.187 | 43.0978 | 0.2829 | 5 | 0 | 19 | 61.83 |
CN(C1CC(CN)C1(C)O)C(N)=S | CN(C(N)=S)C1CC(CN)C1(C)O | false | CCC1CC(C(C)C(C)C)C1(C)C | C1CCC1 | 203.311 | 56.1216 | -0.74 | 3 | 3 | 30 | 75.51 |
OCCCC=CS(=O)(=O)C=CC=O | O=CC=CS(=O)(=O)C=CCCCO | false | CCCCCCC(C)(C)CCCC | 204.247 | 49.5836 | 0.4 | 4 | 1 | 25 | 71.44 | |
CCC1CC(C)(CC)C2=NSN=C12 | CCC1CC(C)(CC)c2nsnc21 | false | CCC1CC(C)(CC)C2CCCC12 | C1Cc2nsnc2C1 | 196.319 | 55.201 | 3.1031 | 3 | 0 | 29 | 25.78 |
CC(C)(N)CC=CS(=O)(=O)NC=C | C=CNS(=O)(=O)C=CCC(C)(C)N | false | CCCC(C)(C)CCCC(C)(C)C | 204.295 | 54.2759 | 0.6904 | 3 | 2 | 29 | 72.19 | |
O=CN1NC2C3NC(=S)NCC1C23 | O=CN1NC2C3NC(=S)NCC1C32 | false | CCC1CC2C3CC(C)CCC1C32 | S=C1NCC2NNC3C(N1)C23 | 198.251 | 49.6291 | -1.8237 | 3 | 3 | 23 | 56.4 |
OCC1(C=NN2C(=O)SC=C12)C#N | N#CC1(CO)C=Nn2c1csc2=O | false | CCC1(CC)CCC2C(C)CCC21 | O=c1scc2n1N=CC2 | 195.203 | 46.8458 | -0.48902 | 6 | 1 | 18 | 78.38 |
NCC1CN(O)S(=O)(=O)C2(CC2)O1 | NCC1CN(O)S(=O)(=O)C2(CC2)O1 | true | CCC1CC(C)C(C)(C)C2(CC2)C1 | O=S1(=O)NCCOC12CC2 | 208.239 | 43.3047 | -1.145 | 5 | 2 | 25 | 92.86 |
CNCCC12NC1S(=O)(=O)CC2C | CNCCC12NC1S(=O)(=O)CC2C | true | CCCCC12CC1C(C)(C)CC2C | O=S1(=O)CCC2NC21 | 204.295 | 51.1492 | -0.6715 | 4 | 2 | 29 | 68.11 |
CNN1C(=C)C=CC(=N)N(O)C1=S | C=C1C=CC(=N)N(O)C(=S)N1NC | false | CCC1C(C)CCC(C)C(C)C1C | C=C1C=CC(=N)NC(=S)N1 | 198.251 | 53.1289 | 0.45967 | 4 | 3 | 23 | 62.59 |
CC1CC(C=C1C)C1=CSC(N)=N1 | CC1=CC(c2csc(N)n2)CC1C | false | CC1CCC(C2CC(C)C(C)C2)C1 | C1=CC(c2cscn2)CC1 | 194.303 | 56.8054 | 2.795 | 3 | 1 | 27 | 38.91 |
NCC1CON(C=C1CN)C(N)=S | NCC1=CN(C(N)=S)OCC1CN | false | CCC1CCC(C(C)C)CC1CC | C1=CNOCC1 | 202.283 | 54.2582 | -1.1053 | 4 | 3 | 27 | 90.53 |
CC(=O)N1N2CC2S(=O)(=O)CC1=C | C=C1CS(=O)(=O)C2CN2N1C(C)=O | false | CC(C)C1C(C)CC(C)(C)C2CC12 | C=C1CS(=O)(=O)C2CN2N1 | 202.235 | 45.9408 | -0.6663 | 4 | 0 | 23 | 57.46 |
O=CC1CC1C1=CNS(=O)(=O)OC1 | O=CC1CC1C1=CNS(=O)(=O)OC1 | true | CCC1CC1C1CCC(C)(C)CC1 | O=S1(=O)NC=C(C2CC2)CO1 | 203.219 | 43.7515 | -0.4301 | 4 | 1 | 22 | 72.47 |
CC1=CC(Cl)=C2N1C(=O)CC21CO1 | Cc1cc(Cl)c2n1C(=O)CC21CO1 | false | CC1CC(C)C2C1C(C)CC21CC1 | O=C1CC2(CO2)c2cccn21 | 197.621 | 47.0525 | 1.71932 | 3 | 0 | 21 | 34.53 |
CCC1=COCC1N1C=CSC1=O | CCC1=COCC1n1ccsc1=O | false | CCC1CCCC1C1CCCC1C | O=c1sccn1C1C=COC1 | 197.259 | 51.942 | 1.775 | 4 | 0 | 24 | 31.23 |
CC(O)C1(CNN=C1)C1=NSC=C1 | CC(O)C1(c2ccsn2)C=NNC1 | false | CC(C)C1(C2CCCC2)CCCC1 | C1=NNCC1c1ccsn1 | 197.263 | 51.9675 | 0.3507 | 5 | 2 | 24 | 57.51 |
CCC1C(N)C1C=CC1=NSC=N1 | CCC1C(N)C1C=Cc1ncsn1 | false | CCC1C(C)C1CCC1CCCC1 | C(=CC1CC1)c1ncsn1 | 195.291 | 54.1894 | 1.5346 | 4 | 1 | 26 | 51.8 |
CC1=CC=C(S1)N1C=NC(=N)N1O | Cc1ccc(-n2cnc(=N)n2O)s1 | false | CC1CCC(C2CCC(C)C2C)C1 | N=c1ncn(-c2cccs2)[nH]1 | 196.235 | 47.2072 | 0.76049 | 6 | 2 | 21 | 66.83 |
CCC12CC(N1)C=C2S(=O)(=O)C=O | CCC12CC(C=C1S(=O)(=O)C=O)N2 | false | CCC(C)(C)C1CC2CC1(CC)C2 | C1=CC2CC1N2 | 201.247 | 48.316 | -0.0004 | 4 | 1 | 24 | 63.24 |
O=S1(=O)COC11CNCCC1C#C | C#CC1CCNCC12OCS2(=O)=O | false | CCC1CCCCC12CCC2(C)C | O=S1(=O)COC12CCCNC2 | 201.247 | 47.4125 | -0.6721 | 4 | 1 | 24 | 55.4 |
COC1CN=C(NC(N)=S)NC1C | COC1CN=C(NC(N)=S)NC1C | true | CCC1CCC(CC(C)C)CC1C | C1=NCCCN1 | 202.283 | 55.6178 | -0.8177 | 4 | 3 | 27 | 71.67 |
CCNC1(C)C=CCC2=C1N=NS2 | CCNC1(C)C=CCc2snnc21 | false | CCCC1(C)CCCC2CCCC21 | C1=CCc2snnc2C1 | 195.291 | 53.7817 | 1.4751 | 4 | 1 | 26 | 37.81 |
C=C1C2OC3(CC2S(=O)(=O)C13)C#N | C=C1C2OC3(C#N)CC2S(=O)(=O)C13 | false | CCC12CC3C(C)C1C(C)(C)C3C2 | C=C1C2OC3CC2S(=O)(=O)C13 | 197.215 | 43.4698 | -0.22692 | 4 | 0 | 20 | 67.16 |
CCC1=NC(C=CC(=C)C#C)=NS1 | C#CC(=C)C=Cc1nsc(CC)n1 | false | CCC(C)CCC1CCC(CC)C1 | c1ncsn1 | 190.271 | 56.294 | 2.3031 | 3 | 0 | 23 | 25.78 |
OCC=C1CN=C2SC=C(O)N2C1 | OCC=C1CN=C2SC=C(O)N2C1 | true | CCCC1CCC2CCC(C)C2C1 | C=C1CN=C2SC=CN2C1 | 198.247 | 52.4796 | 0.6804 | 5 | 2 | 23 | 56.06 |
CNC1(C)C=CC2=C1SC(C=C)=N2 | C=Cc1nc2c(s1)C(C)(NC)C=C2 | false | CCC1CC2CCC(C)(CC)C2C1 | C1=Cc2ncsc2C1 | 192.287 | 57.6507 | 2.2475 | 3 | 1 | 25 | 24.92 |
ON=CC#CC1=C2SC=NN2N=C1 | ON=CC#Cc1cnn2ncsc12 | false | CCCCCC1CCC2CCCC12 | c1cc2scnn2n1 | 192.203 | 48.0205 | 0.6023 | 6 | 1 | 17 | 62.78 |
OCC1(OC2=C(C=CS2)C=C1)C#C | C#CC1(CO)C=Cc2ccsc2O1 | false | CCC1(CC)CCC2CCCC2C1 | C1=Cc2ccsc2OC1 | 192.239 | 52.6308 | 1.518 | 3 | 1 | 21 | 29.46 |
CC12C(O)CC1(O)C(O)CS2(=O)=O | CC12C(O)CC1(O)C(O)CS2(=O)=O | true | CC1CC(C)(C)C2(C)C(C)CC12C | O=S1(=O)CCC2CCC21 | 208.235 | 43.7722 | -1.9699 | 5 | 3 | 25 | 94.83 |
CON=C1C(CN)=NOC(C)=C1Cl | CON=c1c(CN)noc(C)c1Cl | false | CCCC1C(CC)CCC(C)C1C | N=c1cconc1 | 203.629 | 46.7134 | 0.55722 | 5 | 1 | 23 | 73.64 |
OCC1=C(C#C)C2CS(=O)(=O)C2C1 | C#CC1=C(CO)CC2C1CS2(=O)=O | false | CCC1CC2C(CC2(C)C)C1CC | O=S1(=O)CC2C=CCC21 | 198.243 | 48.6266 | -0.2746 | 3 | 1 | 23 | 54.37 |
C=C1C2C=CC3CN2CC3S1(=O)=O | C=C1C2C=CC3CN2CC3S1(=O)=O | true | CC1C2CCC3CC2CC3C1(C)C | C=C1C2C=CC3CN2CC3S1(=O)=O | 197.259 | 49.8388 | 0.1673 | 3 | 0 | 24 | 37.38 |
CC1C=CC2=C(N=C(N)S2)C1C=O | CC1C=Cc2sc(N)nc2C1C=O | false | CCC1C(C)CCC2CC(C)CC21 | C1=Cc2scnc2CC1 | 194.259 | 53.5294 | 1.6707 | 4 | 1 | 23 | 55.98 |
NS(=O)(=O)N1CC=CCC(=O)CO1 | NS(=O)(=O)N1CC=CCC(=O)CO1 | true | CC1CCCCC(C(C)(C)C)CC1 | O=C1CC=CCNOC1 | 206.223 | 44.5292 | -1.0475 | 4 | 1 | 23 | 89.7 |
C=CC12OS(=O)(=O)C3OCOC1C23 | C=CC12OS(=O)(=O)C3OCOC1C32 | false | CCC12CC(C)(C)C3CCCC1C32 | O=S1(=O)OC2C3OCOC1C32 | 204.203 | 41.0358 | -0.4 | 5 | 0 | 21 | 61.83 |
CN1C2=C(C=NS2)C2=C1C(N)=CS2 | Cn1c2sncc2c2scc(N)c21 | false | CC1CCC2C3CCCC3C(C)C12 | c1cc2[nH]c3sncc3c2s1 | 209.299 | 58.3864 | 2.4317 | 5 | 1 | 20 | 43.84 |
C1OCC2C1ON=CC1=C2C=CS1 | C1=NOC2COCC2c2ccsc21 | false | C1CC2CCCC2C2CCCC2C1 | C1=NOC2COCC2c2ccsc21 | 195.243 | 50.346 | 1.5946 | 4 | 0 | 22 | 30.82 |
CC1CC2(CO)CN2CCS1(=O)=O | CC1CC2(CO)CN2CCS1(=O)=O | true | CCC12CC(C)C(C)(C)CCC1C2 | O=S1(=O)CCC2CN2CC1 | 205.279 | 49.2556 | -0.7599 | 4 | 1 | 28 | 57.38 |
CC1C(CO)CN(C(N)=S)C1(C)C | CC1C(CO)CN(C(N)=S)C1(C)C | true | CCC1CC(C(C)C)C(C)(C)C1C | C1CCNC1 | 202.323 | 57.3102 | 0.5688 | 2 | 2 | 31 | 49.49 |
ON=CC1=CC2=C(S1)C1CC(C1)O2 | ON=Cc1cc2c(s1)C1CC(C1)O2 | false | CCCC1CC2CC3CC(C3)C2C1 | c1cc2c(s1)C1CC(C1)O2 | 195.243 | 50.0905 | 2.1946 | 4 | 1 | 22 | 41.82 |
O=CS(=O)(=O)C12CC3NC1COC23 | O=CS(=O)(=O)C12CC3NC1COC32 | false | CCC(C)(C)C12CC3CC1CCC32 | C1OC2C3CC2C1N3 | 203.219 | 43.47 | -1.5269 | 5 | 1 | 22 | 72.47 |
NC(=S)N1CC(=C)OC(=C)C2CN12 | C=C1CN(C(N)=S)N2CC2C(=C)O1 | false | CC1CC(C)C2CC2C(C(C)C)C1 | C=C1CNN2CC2C(=C)O1 | 197.263 | 53.3504 | 0.1888 | 3 | 1 | 24 | 41.5 |
CC1C(C)N1C(=S)N(C)NCC#N | CC1C(C)N1C(=S)N(C)NCC#N | true | CCCCC(C)C(C)C1C(C)C1C | C1CN1 | 198.295 | 54.7397 | 0.32388 | 3 | 1 | 27 | 42.07 |
CS(=O)(=O)C1CC2OC(C#N)C2N1 | CS(=O)(=O)C1CC2OC(C#N)C2N1 | true | CCC1CC2CC(C(C)(C)C)CC12 | C1CC2OCC2N1 | 202.235 | 44.4465 | -0.99002 | 5 | 1 | 23 | 79.19 |
C1NN=C2C=CCC12C1=NSC=C1 | C1=CC2=NNCC2(c2ccsn2)C1 | false | C1CCC(C23CCCC2CCC3)C1 | C1=CC2=NNCC2(c2ccsn2)C1 | 191.259 | 52.9867 | 1.3 | 4 | 1 | 22 | 37.28 |
CCCN(NCCCN)S(C)(=O)=O | CCCN(NCCCN)S(C)(=O)=O | true | CCCCCC(CCC)C(C)(C)C | 209.315 | 53.5149 | -0.4886 | 4 | 2 | 32 | 75.43 | |
CCC1OC(C)CC2=C1C=C(N)S2 | CCC1OC(C)Cc2sc(N)cc21 | false | CCC1CC(C)CC2CC(C)CC12 | c1cc2c(s1)CCOC2 | 197.303 | 56.0144 | 2.7426 | 3 | 1 | 28 | 35.25 |
O1C2C1C1(OC=CO1)C1=C2N=CS1 | C1=COC2(O1)c1scnc1C1OC12 | false | C1CC2C3CC3C3(CCCC3)C2C1 | C1=COC2(O1)c1scnc1C1OC12 | 195.199 | 42.716 | 1.2674 | 5 | 0 | 18 | 43.88 |
C#CC=NN=C1NCC2=CSN=C12 | C#CC=NN=C1NCc2csnc21 | false | CCCCCC1CCC2CCCC12 | N=C1NCc2csnc21 | 190.231 | 52.8157 | 0.6119 | 4 | 1 | 19 | 49.64 |
CC12C3CNC(CN13)S(=O)(=O)C2O | CC12C3CNC(CN31)S(=O)(=O)C2O | false | CC1C(C)(C)C2CCC3C(C2)C31C | O=S1(=O)CC2C3CNC1CN32 | 204.251 | 45.6163 | -1.8946 | 5 | 2 | 25 | 69.41 |
CC1N(C(C)=NO)C(=C)OS1(=O)=O | C=C1OS(=O)(=O)C(C)N1C(C)=NO | false | CCC(C)C1C(C)CC(C)(C)C1C | C=C1NCS(=O)(=O)O1 | 206.223 | 45.3413 | 0.2732 | 5 | 1 | 23 | 79.2 |
CNC1CC2=C(SN=C2)C1NC=O | CNC1Cc2cnsc2C1NC=O | false | CCCC1C(CC)CC2CCCC21 | c1nsc2c1CCC2 | 197.263 | 50.6064 | 0.0743 | 4 | 2 | 24 | 54.02 |
OC1CC2=C(C1C1CN1)C(Cl)=CN2 | OC1Cc2[nH]cc(Cl)c2C1C1CN1 | false | CC1CC2CCC(C)C2C1C1CC1 | c1cc2c([nH]1)CCC2C1CN1 | 198.653 | 50.0452 | 0.6405 | 2 | 3 | 24 | 57.96 |
CC1CC(C1(C)CC#C)S(O)(=O)=O | C#CCC1(C)C(C)CC1S(=O)(=O)O | false | CCCC1(C)C(C)CC1C(C)(C)C | C1CCC1 | 202.275 | 50.6746 | 1.3122 | 2 | 1 | 27 | 54.37 |
O=S1(=O)C2C3C=CC1C1CCC1N23 | O=S1(=O)C2C=CC3C1N3C1CCC12 | false | CC1(C)C2CCC3C(C4CCC42)C31 | O=S1(=O)C2C=CC3C1N3C1CCC12 | 197.259 | 47.7748 | 0.1421 | 3 | 0 | 24 | 37.15 |
CCS(=O)(=O)N1OCC2OC2C1=N | CCS(=O)(=O)N1OCC2OC2C1=N | true | CCC(C)(C)C1CCC2CC2C1C | N=C1NOCC2OC12 | 206.223 | 43.6395 | -0.67203 | 5 | 1 | 23 | 82.99 |
COC1=CC=C(Cl)C(=O)C(N)=C1N | COc1ccc(Cl)c(=O)c(N)c1N | false | CCC1CCC(C)C(C)C(C)C1C | O=c1cccccc1 | 200.625 | 53.0988 | 0.8732 | 4 | 2 | 22 | 78.34 |
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