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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCNN=CC(NS(C)(=O)=O)C=O | CCNN=CC(C=O)NS(C)(=O)=O | false | CCCCCC(CC)CC(C)(C)C | 207.255 | 50.0002 | -1.3016 | 5 | 2 | 26 | 87.63 | |
CC1=C(C=CS(=O)(=O)C#C)N=NO1 | C#CS(=O)(=O)C=Cc1nnoc1C | false | CCC(C)(C)CCC1CCCC1C | c1conn1 | 198.203 | 45.8218 | 0.35422 | 5 | 0 | 19 | 73.06 |
CC1C=CCN1C1=C(SC=C1)C#C | C#Cc1sccc1N1CC=CC1C | false | CCC1CCCC1C1CCCC1C | C1=CCN(c2ccsc2)C1 | 189.283 | 58.202 | 2.4941 | 2 | 0 | 24 | 3.24 |
CN=C1C=C(SN1O)C1CN1N=C | C=NN1CC1c1cc(=NC)n(O)s1 | false | CCC1CC(C2CC2CC)CC1C | N=c1cc(C2CN2)s[nH]1 | 198.251 | 49.9765 | 0.2897 | 6 | 1 | 23 | 52.89 |
OC12CS(=O)(=O)C1COC1COC21 | O=S1(=O)CC2(O)C3OCC3OCC21 | false | CC1(C)CC2(C)C3CCC3CCC12 | O=S1(=O)CC2C3OCC3OCC21 | 206.219 | 42.0046 | -1.6879 | 5 | 1 | 23 | 72.83 |
CC(C)C12C=NOS(=O)(=O)C1C2N | CC(C)C12C=NOS(=O)(=O)C1C2N | true | CC(C)C12CCCC(C)(C)C1C2C | O=S1(=O)ON=CC2CC21 | 204.251 | 47.5312 | -0.3159 | 5 | 1 | 25 | 81.75 |
CC=CCC1=C(SC=C1C)C=CC | CC=CCc1c(C)csc1C=CC | false | CCCCC1C(C)CCC1CCC | c1ccsc1 | 192.327 | 62.282 | 4.20822 | 1 | 0 | 29 | 0 |
NC1=C2NNC(=O)C=C(N)C2=CS1 | NC1=CC(=O)NNc2c1csc2N | false | CC1CCC2C(C)CCC2C(C)C1 | O=C1C=Cc2cscc2NN1 | 196.235 | 52.6612 | 0.0866 | 5 | 4 | 21 | 93.17 |
C1OC2CC3=CNSC3=NNCC12 | C1=C2CC3OCC3CNN=C2SN1 | false | C1CC2CCCC2CC2CCC2C1 | C1=C2CC3OCC3CNN=C2SN1 | 197.263 | 52.0944 | 0.4435 | 5 | 2 | 24 | 45.65 |
CC(C)N1CC(C)N=C2SNC=C12 | CC1CN(C(C)C)C2=CNSC2=N1 | false | CC1CC2CCCC2C(C(C)C)C1 | C1=C2NCCN=C2SN1 | 197.307 | 57.5487 | 1.5902 | 4 | 1 | 28 | 27.63 |
CC1C2C1(CC=O)CNCS2(=O)=O | CC1C2C1(CC=O)CNCS2(=O)=O | true | CCCC12CCCC(C)(C)C1C2C | O=S1(=O)CNCC2CC21 | 203.263 | 47.8555 | -0.4444 | 4 | 1 | 26 | 63.24 |
NC1CN=CNCCC1S(O)(=O)=O | NC1CN=CNCCC1S(=O)(=O)O | false | CC1CCCCCCC1C(C)(C)C | C1=NCCCCCN1 | 207.255 | 49.2907 | -1.4083 | 5 | 3 | 26 | 104.78 |
CC1C2C1C(=O)S(=O)(=O)N(O)C2=N | CC1C2C(=N)N(O)S(=O)(=O)C(=O)C12 | false | CC1C2C(C)C(C)C(C)(C)C(C)C12 | N=C1NS(=O)(=O)C(=O)C2CC12 | 204.207 | 41.423 | -0.59303 | 5 | 2 | 21 | 98.53 |
CC=C(C)N(C=NN)C1=CC=NS1 | CC=C(C)N(C=NN)c1ccns1 | false | CCCC(C(C)CC)C1CCCC1 | c1cnsc1 | 196.279 | 56.7034 | 1.7752 | 4 | 1 | 25 | 54.51 |
ONC(=N)C=C1CNC2=C1N=CS2 | N=C(C=C1CNc2scnc21)NO | false | CCC(C)CC1CCC2CCCC21 | C=C1CNc2scnc21 | 196.235 | 51.2296 | 0.90807 | 5 | 4 | 21 | 81.03 |
CC1C=CC23CC12OC(=O)S3(=O)=O | CC1C=CC23CC12OC(=O)S3(=O)=O | true | CC1CC23CC2(CCC3C)C1(C)C | O=C1OC23CC=CC2(C3)S1(=O)=O | 200.215 | 43.7838 | 0.6386 | 4 | 0 | 21 | 60.44 |
CC1C2=CC(=C)CC2=NNS1(=O)=O | C=C1C=C2C(=NNS(=O)(=O)C2C)C1 | false | CC1CC2CCC(C)(C)C(C)C2C1 | C=C1C=C2CS(=O)(=O)NN=C2C1 | 198.247 | 50.7925 | 0.5502 | 3 | 1 | 23 | 58.53 |
CC(N)(C1(C)OCC1N)S(N)(=O)=O | CC1(C(C)(N)S(N)(=O)=O)OCC1N | false | CC1CCC1(C)C(C)(C)C(C)(C)C | C1COC1 | 209.271 | 48.032 | -1.934 | 5 | 3 | 28 | 121.43 |
O=S1(=O)CC2OC3CC3C22CC2N1 | O=S1(=O)CC2OC3CC3C23CC3N1 | false | CC1(C)CC2CC3CC3C23CC3C1 | O=S1(=O)CC2OC3CC3C23CC3N1 | 201.247 | 44.5285 | -0.5346 | 3 | 1 | 24 | 55.4 |
CCNC1=NC(C)=C(N)C(N)=C1Cl | CCNc1nc(C)c(N)c(N)c1Cl | false | CCCC1CC(C)C(C)C(C)C1C | c1ccncc1 | 200.673 | 56.9725 | 1.63962 | 4 | 3 | 26 | 76.96 |
CCC1NS(=O)(=O)C(O)C1(N)CC | CCC1NS(=O)(=O)C(O)C1(N)CC | true | CCC1CC(C)(C)C(C)C1(C)CC | O=S1(=O)CCCN1 | 208.283 | 49.3507 | -0.8761 | 4 | 3 | 29 | 92.42 |
CC(=C)C1=CN(OC1CO)C(N)=S | C=C(C)C1=CN(C(N)=S)OC1CO | false | CCC1CC(C(C)C)CC1C(C)C | C1=CNOC1 | 200.263 | 53.4802 | 0.2981 | 3 | 2 | 25 | 58.72 |
NS(=O)(=O)CC1=CCCC2CN2C1 | NS(=O)(=O)CC1=CCCC2CN2C1 | true | CC(C)(C)CC1CCCC2CC2C1 | C1=CCN2CC2CC1 | 202.279 | 50.6522 | -0.3207 | 3 | 1 | 27 | 63.17 |
CC(C)C1=C(CS(C)(=O)=O)NN=N1 | CC(C)c1nn[nH]c1CS(C)(=O)=O | false | CC(C)C1CCCC1CC(C)(C)C | c1c[nH]nn1 | 203.267 | 49.0195 | 0.4727 | 4 | 1 | 26 | 75.71 |
CC(C=CCS(O)(=O)=O)(C#N)C#N | CC(C#N)(C#N)C=CCS(=O)(=O)O | false | CCC(C)(CC)CCCC(C)(C)C | 200.219 | 44.8886 | 0.48386 | 4 | 1 | 21 | 101.95 | |
CS(=O)(=O)CNCC1CC1CC=O | CS(=O)(=O)CNCC1CC1CC=O | true | CCCC1CC1CCCC(C)(C)C | C1CC1 | 205.279 | 49.9915 | -0.1968 | 4 | 1 | 28 | 63.24 |
CC1=C2SC3=C(CCCN3)C2=CO1 | Cc1occ2c3c(sc12)NCCC3 | false | CC1CCC2C1CC1CCCCC12 | c1occ2c3c(sc12)NCCC3 | 193.271 | 55.6387 | 3.16082 | 3 | 1 | 24 | 25.17 |
CC(CN(C)C)C1=NC=C(S1)C=C | C=Cc1cnc(C(C)CN(C)C)s1 | false | CCC1CCC(C(C)CC(C)C)C1 | c1cscn1 | 196.319 | 59.174 | 2.4512 | 3 | 0 | 29 | 16.13 |
OC1CC2OC3C2S(=O)(=O)CCC13 | O=S1(=O)CCC2C(O)CC3OC2C31 | false | CC1CC2CC3C1CCC(C)(C)C23 | O=S1(=O)CCC2CCC3OC2C31 | 204.247 | 44.9666 | -0.6783 | 4 | 1 | 25 | 63.6 |
CCN1CCC(CC)(C#N)S1(=O)=O | CCN1CCC(C#N)(CC)S1(=O)=O | false | CCC1CCC(CC)(CC)C1(C)C | O=S1(=O)CCCN1 | 202.279 | 49.4188 | 0.71418 | 3 | 0 | 27 | 61.17 |
CC1C=CCC(C1C=C)S(O)(=O)=O | C=CC1C(C)C=CCC1S(=O)(=O)O | false | CCC1C(C)CCCC1C(C)(C)C | C1=CCCCC1 | 202.275 | 51.9446 | 1.641 | 2 | 1 | 27 | 54.37 |
CCCOC1=CN=C2N1SC=C2Cl | CCCOc1cnc2c(Cl)csn12 | false | CCCCC1CCC2C(C)CCC12 | c1cn2sccc2n1 | 216.693 | 53.865 | 2.838 | 4 | 0 | 22 | 26.53 |
C=C1OCC2(CS(=O)(=O)CN2)C1=C | C=C1OCC2(CS(=O)(=O)CN2)C1=C | true | CC1CCC2(CCC(C)(C)C2)C1C | C=C1OCC2(CS(=O)(=O)CN2)C1=C | 201.247 | 48.7525 | -0.1992 | 4 | 1 | 24 | 55.4 |
NC1=C2SC=CC2=CN1CCC#N | N#CCCn1cc2ccsc2c1N | false | CCCCC1CC2CCCC2C1C | c1cc2c[nH]cc2s1 | 191.259 | 54.4574 | 2.19868 | 4 | 1 | 22 | 54.74 |
NCC1=CC2CC11CC2S(=O)(=O)N1 | NCC1=CC2CC13CC2S(=O)(=O)N3 | false | CCC1CC2CC13CC2C(C)(C)C3 | O=S1(=O)NC23C=CC(C2)C1C3 | 200.263 | 48.4359 | -0.6645 | 3 | 2 | 25 | 72.19 |
OS(=O)(=O)C1=CCNCC(=O)NC1 | O=C1CNCC=C(S(=O)(=O)O)CN1 | false | CC1CCCCC(C(C)(C)C)CC1 | O=C1CNCC=CCN1 | 206.223 | 45.511 | -1.5225 | 4 | 3 | 23 | 95.5 |
COC1=NSC(=N1)C1CC1CC=O | COc1nsc(C2CC2CC=O)n1 | false | CCCC1CC1C1CCC(CC)C1 | c1nsc(C2CC2)n1 | 198.247 | 47.99 | 1.2392 | 5 | 0 | 23 | 52.08 |
CCC(N)C(=C)CC1=CNC(=N)S1 | C=C(Cc1c[nH]c(=N)s1)C(N)CC | false | CCC(C)C(C)CC1CCC(C)C1 | N=c1[nH]ccs1 | 197.307 | 55.6348 | 1.39167 | 3 | 3 | 28 | 65.66 |
CC1NC(=O)C2=C(SC=C2Cl)C=C1 | CC1C=Cc2scc(Cl)c2C(=O)N1 | false | CC1CCC2CCC(C)C2C(C)C1 | O=C1NCC=Cc2sccc21 | 213.689 | 55.2912 | 2.5466 | 2 | 1 | 21 | 29.1 |
CCCC1=CC2=C(OCC2C=C)S1 | C=CC1COc2sc(CCC)cc21 | false | CCCC1CC2CCC(CC)C2C1 | c1cc2c(s1)OCC2 | 194.299 | 56.747 | 3.3626 | 2 | 0 | 27 | 9.23 |
CNC(=N)C1=C(Cl)C=CC(=O)N=C1 | CNC(=N)c1cnc(=O)ccc1Cl | false | CCC(C)C1CCC(C)CCC1C | O=c1cccccn1 | 197.625 | 51.4054 | 0.63997 | 3 | 2 | 21 | 65.84 |
C#CC(CNCC1=NSN=N1)C#C | C#CC(C#C)CNCc1nnsn1 | false | CCC(CC)CCCC1CCCC1 | c1nnsn1 | 192.247 | 50.5667 | -0.0947 | 5 | 1 | 21 | 50.7 |
CNC(=O)C1=C(C)SC(=NN)N1C | CNC(=O)c1c(C)sc(=NN)n1C | false | CCC(C)C1C(C)CC(CC)C1C | N=c1[nH]ccs1 | 200.267 | 51.1676 | -0.47098 | 5 | 2 | 25 | 72.41 |
CC1=C2CCOC2S(=O)(=O)COC1 | CC1=C2CCOC2S(=O)(=O)COC1 | true | CC1CCCC(C)(C)C2CCCC12 | O=S1(=O)COCC=C2CCOC21 | 204.247 | 46.7958 | 0.4518 | 4 | 0 | 25 | 52.6 |
ON1C=CSC1=NC12CC(C1)C=C2 | On1ccsc1=NC12C=CC(C1)C2 | false | CC1CCCC1CC12CCC(C1)C2 | C1=CC2(N=c3[nH]ccs3)CC1C2 | 194.259 | 49.6515 | 1.4062 | 4 | 1 | 23 | 37.52 |
S=C1NC=CC2NCC(N1)C1OC21 | S=C1NC=CC2NCC(N1)C1OC21 | true | CC1CCCC2CCC(C1)C1CC21 | S=C1NC=CC2NCC(N1)C1OC21 | 197.263 | 52.2491 | -0.9144 | 3 | 3 | 24 | 48.62 |
CN1C(=N)C(C)(O)C2=C1C=C(C)S2 | Cc1cc2c(s1)C(C)(O)C(=N)N2C | false | CC1CC2C(C)C(C)C(C)(C)C2C1 | N=C1Cc2sccc2N1 | 196.275 | 54.7565 | 1.69109 | 3 | 2 | 25 | 47.32 |
OCC1=NC2=C(O1)SC1=C2COC1 | OCc1nc2c3c(sc2o1)COC3 | false | CCC1CC2CC3CCCC3C2C1 | c1nc2c3c(sc2o1)COC3 | 197.215 | 46.3018 | 1.4118 | 5 | 1 | 20 | 55.49 |
NC1=C2C(OC=C)C(=N)NC2=NS1 | C=COC1C(=N)Nc2nsc(N)c21 | false | CCCC1C(C)CC2CCC(C)C21 | N=C1Cc2csnc2N1 | 196.235 | 51.8988 | 1.32927 | 5 | 3 | 21 | 84.02 |
CC1NCC2C1C(=O)C1=CSC=C21 | CC1NCC2c3cscc3C(=O)C12 | false | CC1CCC2C3CCCC3C(C)C12 | O=C1c2cscc2C2CNCC12 | 193.271 | 52.3452 | 1.6359 | 3 | 1 | 24 | 29.1 |
CCCC1(C)CC=CC1S(C)(=O)=O | CCCC1(C)CC=CC1S(C)(=O)=O | true | CCCC1(C)CCCC1C(C)(C)C | C1=CCCC1 | 202.319 | 55.4038 | 2.1659 | 2 | 0 | 31 | 34.14 |
NC1C(O)CC1C1CNS(=O)(=O)N1 | NC1C(O)CC1C1CNS(=O)(=O)N1 | true | CC1CC(C2CCC(C)(C)C2)C1C | O=S1(=O)NCC(C2CCC2)N1 | 207.255 | 45.9354 | -2.4993 | 4 | 4 | 26 | 104.45 |
C=CCC(=N)N1N=NC2=C1SC=C2 | C=CCC(=N)n1nnc2ccsc21 | false | CCCC(C)C1CCC2CCCC21 | c1cc2nn[nH]c2s1 | 192.247 | 53.3437 | 1.89427 | 5 | 1 | 21 | 54.56 |
CC1=CC2=C(S1)C1CC(=C)CC1N2 | C=C1CC2Nc3cc(C)sc3C2C1 | false | CC1CC2CC3CC(C)CC3C2C1 | C=C1CC2Nc3ccsc3C2C1 | 191.299 | 57.5817 | 3.28422 | 2 | 1 | 26 | 12.03 |
OC(=O)S(=O)(=O)CC1=CC2CC2C1 | O=C(O)S(=O)(=O)CC1=CC2CC2C1 | false | CC(C)C(C)(C)CC1CC2CC2C1 | C1=CC2CC2C1 | 202.231 | 46.1086 | 1.0454 | 3 | 1 | 23 | 71.44 |
CC1OCC2=C1C(C)S(=O)(=O)C2O | CC1OCC2=C1C(C)S(=O)(=O)C2O | true | CC1CCC2C1C(C)C(C)(C)C2C | O=S1(=O)CC2=C(COC2)C1 | 204.247 | 46.8286 | -0.163 | 4 | 1 | 25 | 63.6 |
CN1CC2=C(NC(S2)=NO)C1C=O | CN1Cc2sc(=NO)[nH]c2C1C=O | false | CCC1CC2CC(C)C(CC)C2C1 | N=c1[nH]c2c(s1)CNC2 | 199.235 | 46.2912 | 0.0515 | 5 | 2 | 22 | 68.69 |
O=CC1N(CC2=C1SC=C2)C1CC1 | O=CC1c2sccc2CN1C1CC1 | false | CCC1C2CCCC2CC1C1CC1 | c1cc2c(s1)CN(C1CC1)C2 | 193.271 | 51.689 | 1.9661 | 3 | 0 | 24 | 20.31 |
ON1CCC2=CC(=N)N=C2S1(=O)=O | N=C1C=C2CCN(O)S(=O)(=O)C2=N1 | false | CC1CC2CCC(C)C(C)(C)C2C1 | N=C1C=C2CCNS(=O)(=O)C2=N1 | 201.207 | 45.274 | -0.27313 | 4 | 2 | 20 | 93.82 |
CCOC1=CNC(=O)C(CC)=C1Cl | CCOc1c[nH]c(=O)c(CC)c1Cl | false | CCCC1CCC(C)C(CC)C1C | O=c1cccc[nH]1 | 201.653 | 52.6197 | 1.9894 | 2 | 1 | 25 | 42.09 |
NCC1C2CCC2C2=C1NC=C2Cl | NCC1c2[nH]cc(Cl)c2C2CCC12 | false | CCC1C2CCC2C2C(C)CCC12 | c1cc2c([nH]1)CC1CCC21 | 196.681 | 53.0631 | 2.2176 | 1 | 2 | 26 | 41.81 |
CN1CC2OC22CC=CC2NC1=S | CN1CC2OC23CC=CC3NC1=S | false | CC1CC2CCCC23CC3CC1C | S=C1NCC2OC23CC=CC3N1 | 196.275 | 53.5127 | 0.2724 | 2 | 1 | 25 | 27.8 |
CC1=CON=C1C1=C(C)C(N)=NS1 | Cc1conc1-c1snc(N)c1C | false | CC1CCC(C2CCCC2C)C1C | c1cc(-c2ccon2)sn1 | 195.247 | 51.4974 | 1.99714 | 5 | 1 | 22 | 64.94 |
CNC(=N)OC1CN(C1C)C(N)=S | CNC(=N)OC1CN(C(N)=S)C1C | false | CCC(C)CC1CC(C(C)C)C1C | C1CNC1 | 202.283 | 54.6128 | -0.52653 | 3 | 3 | 27 | 74.37 |
CC(C(C)=NN(C)C)C1=CSN=C1 | CC(=NN(C)C)C(C)c1cnsc1 | false | CC(C)CC(C)C(C)C1CCCC1 | c1cnsc1 | 197.307 | 57.325 | 2.1841 | 4 | 0 | 28 | 28.49 |
CNS(=O)(=O)CC(O)C(C=O)C#C | C#CC(C=O)C(O)CS(=O)(=O)NC | false | CCC(CC)C(C)CC(C)(C)CC | 205.235 | 47.2403 | -1.6552 | 4 | 2 | 24 | 83.47 | |
NN1C(=S)NC2(CC2ON=C)C1=C | C=NOC1CC12NC(=S)N(N)C2=C | false | CCCC1CC12CC(C)C(C)C2C | C=C1NC(=S)NC12CC2 | 198.251 | 52.6701 | -0.2928 | 4 | 2 | 23 | 62.88 |
O=S1(=O)COCC2OCCC2=CC1 | O=S1(=O)CC=C2CCOC2COC1 | false | CC1(C)CCCC2CCCC2CC1 | O=S1(=O)CC=C2CCOC2COC1 | 204.247 | 47.0458 | 0.1042 | 4 | 0 | 25 | 52.6 |
O=S1(=O)CNCCC2CC(N1)C=C2 | O=S1(=O)CNCCC2C=CC(C2)N1 | false | CC1(C)CCCCC2CCC(C2)C1 | O=S1(=O)CNCCC2C=CC(C2)N1 | 202.279 | 50.5772 | -0.1987 | 3 | 2 | 27 | 58.2 |
OC1(CCC2OC12)S(=O)(=O)OC=C | C=COS(=O)(=O)C1(O)CCC2OC21 | false | CCCC(C)(C)C1(C)CCC2CC21 | C1CC2OC2C1 | 206.219 | 43.0466 | -0.2739 | 5 | 1 | 23 | 76.13 |
CN(C1CCNN=C1)S(=O)(=O)CO | CN(C1C=NNCC1)S(=O)(=O)CO | false | CCC(C)(C)C(C)C1CCCCC1 | C1=NNCCC1 | 207.255 | 48.6683 | -1.4545 | 5 | 2 | 26 | 82 |
O=CS(=O)(=O)C1CC2OCCCC12 | O=CS(=O)(=O)C1CC2OCCCC21 | false | CCC(C)(C)C1CC2CCCCC21 | C1COC2CCC2C1 | 204.247 | 46.5393 | 0.1589 | 4 | 0 | 25 | 60.44 |
CNC(C=CC1CO1)C1=CC=NS1 | CNC(C=CC1CO1)c1ccns1 | false | CCC(CCC1CC1)C1CCCC1 | C(=CC1CO1)Cc1ccns1 | 196.275 | 52.7947 | 1.3586 | 4 | 1 | 25 | 37.45 |
CC1=C(NC2=CC(N)=NO2)C=NS1 | Cc1sncc1Nc1cc(N)no1 | false | CC1CCC(CC2CCCC2C)C1 | c1cc(Nc2cnsc2)on1 | 196.235 | 51.0491 | 1.76532 | 6 | 2 | 21 | 76.97 |
CC(NN=CC1=C(N)N=CS1)C=C | C=CC(C)NN=Cc1scnc1N | false | CCC(C)CCCC1CCCC1C | c1cscn1 | 196.279 | 56.9151 | 1.2233 | 5 | 2 | 25 | 63.3 |
CC#CCC1=CS(=O)(=O)C(C1)C=O | CC#CCC1=CS(=O)(=O)C(C=O)C1 | false | CCCCC1CC(CC)C(C)(C)C1 | O=S1(=O)C=CCC1 | 198.243 | 49.5388 | 0.6697 | 3 | 0 | 23 | 51.21 |
NS(=O)(=O)C=NN=C1CCC2CN12 | NS(=O)(=O)C=NN=C1CCC2CN12 | true | CC(C)(C)CCCC1CCC2CC12 | N=C1CCC2CN12 | 202.239 | 48.7622 | -0.9053 | 4 | 1 | 23 | 87.89 |
NC(=O)C12NC1C(=O)NCS2(=O)=O | NC(=O)C12NC1C(=O)NCS2(=O)=O | true | CC1CCC(C)(C)C2(C(C)C)CC12 | O=C1NCS(=O)(=O)C2NC12 | 205.195 | 40.7786 | -3.3581 | 5 | 3 | 20 | 128.27 |
CN(NCCN)S(=O)(=O)C=CCO | CN(NCCN)S(=O)(=O)C=CCO | true | CCCCC(C)C(C)(C)CCCC | 209.271 | 49.9657 | -1.7827 | 5 | 3 | 28 | 95.66 | |
CN=C(NC(N)=S)C(O)C(O)C#C | C#CC(O)C(O)C(=NC)NC(N)=S | false | CCC(C)C(C)C(CC)CC(C)C | 201.251 | 54.1267 | -1.7971 | 4 | 4 | 24 | 90.87 | |
OCC=NN1CS(=O)(=O)N=C1C=O | O=CC1=NS(=O)(=O)CN1N=CCO | false | CCCCC1CC(C)(C)CC1CC | O=S1(=O)CNC=N1 | 205.195 | 44.7026 | -1.8352 | 6 | 1 | 20 | 99.4 |
OC(C#N)C1=CN2SC(=O)N=C2C1 | N#CC(O)C1=Cn2sc(=O)nc2C1 | false | CCC(C)C1CC2CC(C)CC2C1 | O=c1nc2n(s1)C=CC2 | 195.203 | 45.9708 | -0.41372 | 6 | 1 | 18 | 78.91 |
NC(=O)C(CO)C1=NC(C=O)=CS1 | NC(=O)C(CO)c1nc(C=O)cs1 | false | CCC1CCC(C(CC)C(C)C)C1 | c1cscn1 | 200.219 | 46.5227 | -0.4832 | 5 | 2 | 21 | 93.28 |
CCC1=C(Cl)C(=CN1)C1=CSC=C1 | CCc1[nH]cc(-c2ccsc2)c1Cl | false | CCC1CCC(C2CCCC2)C1C | c1cc(-c2ccsc2)c[nH]1 | 211.717 | 58.4937 | 3.959 | 1 | 1 | 23 | 15.79 |
CCNC(=S)NNCC1CCN1C | CCNC(=S)NNCC1CCN1C | true | CCCC(C)CCCC1CCC1C | C1CNC1 | 202.327 | 58.4481 | -0.3209 | 3 | 3 | 31 | 39.33 |
OC1=CC(=CS1)C#CC1(O)CCC1 | Oc1cc(C#CC2(O)CCC2)cs1 | false | CC1CCC(CCC2(C)CCC2)C1 | C(#CC1CCC1)c1ccsc1 | 194.255 | 51.6626 | 1.7202 | 3 | 2 | 23 | 40.46 |
N=CN1OC2(CC2)CC(=O)NC1=S | N=CN1OC2(CC2)CC(=O)NC1=S | true | CCC1CC2(CC2)CC(C)CC1C | O=C1CC2(CC2)ONC(=S)N1 | 199.235 | 49.0304 | 0.16447 | 4 | 2 | 22 | 65.42 |
CC1CCNN=C1C1=CSC=C1Cl | CC1CCNN=C1c1cscc1Cl | false | CC1CCCCC1C1CCCC1C | c1cc(C2=NNCCC2)cs1 | 214.721 | 57.6497 | 2.735 | 3 | 1 | 24 | 24.39 |
NC12CNC1C(O)C1NS(=O)(=O)C21 | NC12CNC1C(O)C1NS(=O)(=O)C12 | false | CC1C2CC(C)(C)C2C2(C)CCC12 | O=S1(=O)NC2CC3NCC3C21 | 205.239 | 44.3474 | -3.2996 | 5 | 4 | 24 | 104.45 |
OCC(=C)C1=CC2=CSC(=O)N2C1 | C=C(CO)C1=Cc2csc(=O)n2C1 | false | CCC(C)C1CC2CCC(C)C2C1 | O=c1scc2n1CC=C2 | 195.243 | 52.7818 | 0.8553 | 4 | 1 | 22 | 42.23 |
CNC(=S)NCC#CC1CC=CC1 | CNC(=S)NCC#CC1CC=CC1 | true | CCC(C)CCCCC1CCCC1 | C1=CCCC1 | 194.303 | 59.3004 | 1.0499 | 1 | 2 | 27 | 24.06 |
CC1(C)C(=O)N2C1=CSC2=NC=O | CC1(C)C(=O)n2c1csc2=NC=O | false | CCCC1CCC2C1C(C)C2(C)C | N=c1scc2n1C(=O)C2 | 196.231 | 47.5885 | 0.5381 | 4 | 0 | 21 | 51.43 |
CC(=O)NC(CS(N)(=O)=O)C(C)=O | CC(=O)NC(CS(N)(=O)=O)C(C)=O | true | CC(C)CC(CC(C)(C)C)C(C)C | 208.239 | 46.2599 | -1.6314 | 4 | 2 | 25 | 106.33 | |
NCC(OC=CC#C)C1=NSC=C1 | C#CC=COC(CN)c1ccsn1 | false | CCCCCC(CC)C1CCCC1 | c1cnsc1 | 194.259 | 52.9674 | 1.3064 | 4 | 1 | 23 | 48.14 |
CCC1=C(SC2=C1N=CS2)C=NO | CCc1c(C=NO)sc2scnc12 | false | CCCC1CC2CCCC2C1CC | c1cc2ncsc2s1 | 212.299 | 56.2555 | 2.7283 | 5 | 1 | 21 | 45.48 |
O=S1(=O)CC2C3CC1(CNC23)C#N | N#CC12CNC3C(C1)C3CS2(=O)=O | false | CCC12CCC3C(CC1(C)C)C3C2 | O=S1(=O)CC2C3CC1CNC32 | 198.247 | 45.5185 | -0.71492 | 4 | 1 | 23 | 69.96 |
ON=C1NCC2(CC2)CNC(=S)N1 | ON=C1NCC2(CC2)CNC(=S)N1 | true | CCC1CCC2(CCC(C)C1)CC2 | N=C1NCC2(CC2)CNC(=S)N1 | 200.267 | 52.6276 | -0.4209 | 3 | 4 | 25 | 68.68 |
CC12C=NOC1C2C1=NOC=C1Cl | CC12C=NOC1C2c1nocc1Cl | false | CC1CCCC1C1C2CCCC21C | C1=NOC2C1C2c1ccon1 | 198.609 | 45.726 | 1.8161 | 4 | 0 | 20 | 47.62 |
CNN1CC(=COCS1(=O)=O)C#C | C#CC1=COCS(=O)(=O)N(NC)C1 | false | CCC1CCCC(C)(C)C(CC)C1 | O=S1(=O)COC=CCN1 | 202.235 | 47.5535 | -0.7426 | 4 | 1 | 23 | 58.64 |
COCCC1C=C(C)S(=O)(=O)C1O | COCCC1C=C(C)S(=O)(=O)C1O | true | CCCCC1CC(C)C(C)(C)C1C | O=S1(=O)C=CCC1 | 206.263 | 48.6666 | 0.2897 | 4 | 1 | 27 | 63.6 |
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