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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
NC(=S)NC12CC1NS(=O)(=O)C2=C | C=C1C2(NC(N)=S)CC2NS1(=O)=O | false | CC(C)CC12CC1CC(C)(C)C2C | C=C1C2CC2NS1(=O)=O | 219.291 | 52.2526 | -1.2226 | 3 | 3 | 22 | 84.22 |
O=C1NC2CC3=CCS(=O)(=O)C13C2 | O=C1NC2CC3=CCS(=O)(=O)C13C2 | true | CC1CC2CC3CCC(C)(C)C13C2 | O=C1NC2CC3=CCS(=O)(=O)C13C2 | 199.231 | 45.7655 | -0.6278 | 3 | 1 | 22 | 63.24 |
NCC1=C(CN)C(CC=C)=C(N)S1 | C=CCc1c(N)sc(CN)c1CN | false | CCCC1C(C)CC(CC)C1CC | c1ccsc1 | 197.307 | 58.4152 | 0.9762 | 4 | 3 | 28 | 78.06 |
CCC1C=CCC2=CSC(C=C1)=N2 | CCC1C=CCc2csc(n2)C=C1 | false | CCC1CCCC2CCC(CC1)C2 | C1=CCc2csc(n2)C=CC1 | 191.299 | 57.773 | 3.2948 | 2 | 0 | 26 | 12.89 |
OC1=CC2=C(OC=CC#CC=C2)S1 | Oc1cc2ccc#cccoc2s1 | false | CC1CC2CCCCCCCC2C1 | c1ccoc2sccc2ccc#1 | 190.223 | 51.0558 | 2.92468 | 3 | 1 | 19 | 33.37 |
C=C1OC2CC(=O)S(=O)(=O)C1CO2 | C=C1OC2CC(=O)S(=O)(=O)C1CO2 | true | CC1CC2CCC1C(C)(C)C(C)C2 | C=C1OC2CC(=O)S(=O)(=O)C1CO2 | 204.203 | 42.2968 | -0.4133 | 5 | 0 | 21 | 69.67 |
NC(=S)N1CC(C=N1)C1CCOC1 | NC(=S)N1CC(C2CCOC2)C=N1 | false | CC(C)C1CCC(C2CCCC2)C1 | C1=NNCC1C1CCOC1 | 199.279 | 54.3994 | 0.1841 | 3 | 1 | 26 | 50.85 |
ClC1=C2CCC=NN=CN(S2)C1=N | N=c1c(Cl)c2sn1C=NN=CCC2 | false | CC1C2CCCCCCC(C2)C1C | N=c1cc2sn1C=NN=CCC2 | 214.681 | 53.8767 | 1.49087 | 5 | 1 | 20 | 53.5 |
S=C1NNC2CC(ON1)(C=C2)C#N | N#CC12C=CC(C1)NNC(=S)NO2 | false | CCC12CCC(C)CCC(CC1)C2 | S=C1NNC2C=CC(C2)ON1 | 196.235 | 48.9791 | -0.50882 | 4 | 3 | 21 | 69.11 |
CNN(C=NO)C(=S)NC(C)=CC | CC=C(C)NC(=S)N(C=NO)NC | false | CCCC(CC)C(C)CC(C)CC | 202.283 | 56.3419 | 0.6385 | 4 | 3 | 27 | 59.89 | |
OCC1CCC(C1)C1=NNC(=O)S1 | O=c1[nH]nc(C2CCC(CO)C2)s1 | false | CCC1CCC(C2CCC(C)C2)C1 | O=c1[nH]nc(C2CCCC2)s1 | 200.263 | 49.9025 | 0.7074 | 4 | 2 | 25 | 65.98 |
OC12CN(CC=C1)CC(=O)S2(=O)=O | O=C1CN2CC=CC(O)(C2)S1(=O)=O | false | CC1CC2CCCC(C)(C2)C1(C)C | O=C1CN2CC=CC(C2)S1(=O)=O | 203.219 | 44.4566 | -1.4982 | 5 | 1 | 22 | 74.68 |
CN1CC2=C(C1)S(=O)(=O)C1OC1C2 | CN1CC2=C(C1)S(=O)(=O)C1OC1C2 | true | CC1CC2CC3CC3C(C)(C)C2C1 | O=S1(=O)C2=C(CNC2)CC2OC21 | 201.247 | 46.7208 | -0.2707 | 4 | 0 | 24 | 49.91 |
NC1=C2C(SC(CC#C)=C2O)=CN1 | C#CCc1sc2c[nH]c(N)c2c1O | false | CCCC1CC2CCC(C)C2C1C | c1cc2c[nH]cc2s1 | 192.243 | 54.7899 | 1.6929 | 3 | 3 | 21 | 62.04 |
C=NNC1CC=CC=CS(=O)(=O)C1 | C=NNC1CC=CC=CS(=O)(=O)C1 | true | CCCC1CCCCCC(C)(C)C1 | O=S1(=O)C=CC=CCCC1 | 200.263 | 53.1565 | 0.4486 | 4 | 1 | 25 | 58.53 |
CC1=C2C=NNCCC(=C)C2=NS1 | C=C1CCNN=Cc2c1nsc2C | false | CC1CCC2C(C)CCCCCC12 | C=C1CCNN=Cc2csnc21 | 193.275 | 56.0987 | 1.79192 | 4 | 1 | 24 | 37.28 |
NC1CC(C(NC=N)=C1)S(O)(=O)=O | N=CNC1=CC(N)CC1S(=O)(=O)O | false | CCCC1CC(C)CC1C(C)(C)C | C1=CCCC1 | 205.239 | 47.9314 | -0.94563 | 4 | 4 | 24 | 116.27 |
CC1=CSC(NCC2CC2N)=C1N | Cc1csc(NCC2CC2N)c1N | false | CC1CC1CCC1CCC(C)C1C | c1csc(NCC2CC2)c1 | 197.307 | 58.0405 | 1.39782 | 4 | 3 | 28 | 64.07 |
NC(=S)N1N=CC2C3OC=CC1C23 | NC(=S)N1N=CC2C3OC=CC1C23 | true | CC(C)C1CCC2C3CCCC1C32 | C1=CC2NN=CC3C(O1)C23 | 195.247 | 51.8974 | 0.0585 | 3 | 1 | 22 | 50.85 |
ON=C1CCC2CNC(=S)NC2=N1 | ON=C1CCC2CNC(=S)NC2=N1 | true | CCC1CCC2CCC(C)CC2C1 | N=C1CCC2CNC(=S)NC2=N1 | 198.251 | 53.1169 | 0.0603 | 3 | 3 | 23 | 69.01 |
CC1CC(=NO)C(C)ONC(=S)N1 | CC1CC(=NO)C(C)ONC(=S)N1 | true | CCC1CC(C)CC(C)CCC1C | N=C1CCNC(=S)NOC1 | 203.267 | 52.7169 | 0.393 | 4 | 3 | 26 | 65.88 |
CCNC1=CC2=C(NCC(=C)C2)S1 | C=C1CNc2sc(NCC)cc2C1 | false | CCCC1CC2CCC(C)CC2C1 | C=C1CNc2sccc2C1 | 194.303 | 59.8164 | 2.7041 | 3 | 2 | 27 | 24.06 |
CCC(O)C1=NC=NC2=C1SC=N2 | CCC(O)c1ncnc2ncsc12 | false | CCC(C)C1CCCC2CCCC21 | c1ncc2scnc2n1 | 195.247 | 50.4608 | 1.5297 | 5 | 1 | 22 | 58.9 |
CNCC1=C(C)N=CN1S(C)(=O)=O | CNCc1c(C)ncn1S(C)(=O)=O | false | CCCC1C(C)CCC1C(C)(C)C | c1c[nH]cn1 | 203.267 | 49.9695 | -0.28138 | 5 | 1 | 26 | 63.99 |
O=C1OC2CN(C2)C11CS(=O)(=O)C1 | O=C1OC2CN(C2)C12CS(=O)(=O)C2 | false | CC1CC2CC(C2)C12CC(C)(C)C2 | O=C1OC2CN(C2)C12CS(=O)(=O)C2 | 203.219 | 42.8378 | -1.6054 | 5 | 0 | 22 | 63.68 |
CC1=CC(=C)C2=C(C(N)=CS2)C1=C | C=c1cc(C)c(=C)c2c(N)csc12 | false | CC1CC(C)C2CCC(C)C2C1C | C=c1ccc(=C)c2sccc12 | 189.283 | 61.2684 | 1.61252 | 2 | 1 | 24 | 26.02 |
CCC1=C(Cl)C=C(C=NOC)N1N | CCc1c(Cl)cc(C=NOC)n1N | false | CCCCC1CC(C)C(CC)C1C | c1cc[nH]c1 | 201.657 | 53.5734 | 1.398 | 4 | 1 | 25 | 52.54 |
ON(C=O)C=CCCC1=CSC=N1 | O=CN(O)C=CCCc1cscn1 | false | CCC(C)CCCCC1CCCC1 | c1cscn1 | 198.247 | 49.2645 | 1.437 | 4 | 1 | 23 | 53.43 |
CC=CC1C=CC=C1C1=CC=NS1 | CC=CC1C=CC=C1c1ccns1 | false | CCCC1CCCC1C1CCCC1 | C1=CCC(c2ccns2)=C1 | 189.283 | 57.535 | 3.2886 | 2 | 0 | 24 | 12.89 |
CCCS(=O)(=O)CC(O)(CO)C#C | C#CC(O)(CO)CS(=O)(=O)CCC | false | CCCC(C)(C)CC(C)(CC)CC | 206.263 | 49.8134 | -0.8322 | 4 | 2 | 27 | 74.6 | |
COC1=C(C=NS1)C1=NC=NN1C | COc1sncc1-c1ncnn1C | false | CCC1CCCC1C1CCCC1C | c1n[nH]c(-c2cnsc2)n1 | 196.235 | 48.663 | 0.9472 | 6 | 0 | 21 | 52.83 |
CN1C(=O)CC(CC2CC2)S1(=O)=O | CN1C(=O)CC(CC2CC2)S1(=O)=O | true | CC1CC(CC2CC2)C(C)(C)C1C | O=C1CC(CC2CC2)S(=O)(=O)N1 | 203.263 | 47.4358 | 0.347 | 3 | 0 | 26 | 54.45 |
CC(=C)OC1=C(N)SC2=C1N=CS2 | C=C(C)Oc1c(N)sc2scnc12 | false | CC(C)CC1C(C)CC2CCCC21 | c1cc2ncsc2s1 | 212.299 | 57.3514 | 2.8524 | 5 | 1 | 21 | 48.14 |
OC1C=CS(=O)(=O)C11CNC1C#N | N#CC1NCC12C(O)C=CS2(=O)=O | false | CCC1CCC12C(C)CCC2(C)C | O=S1(=O)C=CCC12CNC2 | 200.219 | 44.2013 | -1.47642 | 5 | 2 | 21 | 90.19 |
O=S1(=O)NOCC2CN2N=C1C#C | C#CC1=NN2CC2CONS1(=O)=O | false | CCC1CC2CC2CCCC1(C)C | O=S1(=O)C=NN2CC2CON1 | 201.207 | 44.7695 | -1.5181 | 5 | 1 | 20 | 70.77 |
CC1=CSN=C1C1=CSC(C=O)=C1 | Cc1csnc1-c1csc(C=O)c1 | false | CCC1CCC(C2CCCC2C)C1 | c1cc(-c2ccsn2)cs1 | 209.295 | 55.5515 | 2.99252 | 4 | 0 | 20 | 29.96 |
NC(=S)NC(=S)NC1=CC(=C)OC1 | C=C1C=C(NC(=S)NC(N)=S)CO1 | false | CC(C)CC(C)CC1CCC(C)C1 | C=C1C=CCO1 | 215.303 | 58.8298 | 0.1219 | 3 | 3 | 22 | 59.31 |
CNCC12COC1S(=O)(=O)CC2=O | CNCC12COC1S(=O)(=O)CC2=O | true | CCCC12CCC1C(C)(C)CC2C | O=C1CS(=O)(=O)C2OCC12 | 205.235 | 44.8935 | -1.454 | 5 | 1 | 24 | 72.47 |
NS(=O)(=O)N1C2C(OC1=N)C2C=O | N=C1OC2C(C=O)C2N1S(N)(=O)=O | false | CCC1C2CC(C)C(C(C)(C)C)C12 | N=C1NC2CC2O1 | 205.195 | 40.8879 | -1.97723 | 5 | 2 | 20 | 113.55 |
CC1=C(O)C(=CS1)C1NCCC=C1 | Cc1scc(C2C=CCCN2)c1O | false | CC1CCC(C2CCCCC2)C1C | C1=CC(c2ccsc2)NCC1 | 195.287 | 55.2215 | 2.35272 | 3 | 2 | 26 | 32.26 |
CCCCC1C(O)(CS1(=O)=O)C#C | C#CC1(O)CS(=O)(=O)C1CCCC | false | CCCCC1C(C)(C)CC1(C)CC | O=S1(=O)CCC1 | 202.275 | 50.8826 | 0.3379 | 3 | 1 | 27 | 54.37 |
CC1(C)OC(C=C)C2=C1C(=O)NS2 | C=CC1OC(C)(C)c2c1s[nH]c2=O | false | CCC1CC(C)(C)C2C(C)CCC12 | O=c1[nH]sc2c1COC2 | 197.259 | 51.9887 | 1.9288 | 3 | 1 | 24 | 42.09 |
CC=C(CCO)C(=O)C1=NN=NS1 | CC=C(CCO)C(=O)c1nnns1 | false | CCCC(CC)C(C)C1CCCC1 | c1nnns1 | 199.235 | 47.4943 | 0.4445 | 6 | 1 | 22 | 75.97 |
CN=C1NC(=S)N(O)C1(CN)C=C | C=CC1(CN)C(=NC)NC(=S)N1O | false | CCC1CC(C)C(C)C1(CC)CC | N=C1CNC(=S)N1 | 200.267 | 54.7006 | -0.5225 | 4 | 3 | 25 | 73.88 |
CC1CC1C(=O)CS(=O)(=O)CC=O | CC1CC1C(=O)CS(=O)(=O)CC=O | true | CCCC(C)(C)CC(C)C1CC1C | C1CC1 | 204.247 | 46.9958 | -0.1748 | 4 | 0 | 25 | 68.28 |
CC(C)C1=CC(=O)NC2=CSN=C12 | CC(C)c1cc(=O)[nH]c2csnc12 | false | CC1CC2CCCC2C(C(C)C)C1 | O=c1ccc2nscc2[nH]1 | 194.259 | 54.3297 | 2.108 | 3 | 1 | 23 | 45.75 |
OCC1=C(N=CNCC#C)N=CS1 | C#CCNC=Nc1ncsc1CO | false | CCCCCCC1CCCC1CC | c1cscn1 | 195.247 | 53.0245 | 0.518 | 4 | 2 | 22 | 57.51 |
ONC(=S)NC1CN(C=N)C1C#C | C#CC1C(NC(=S)NO)CN1C=N | false | CCC(C)CC1CC(CC)C1CC | C1CNC1 | 198.251 | 52.5546 | -0.86723 | 3 | 4 | 23 | 71.38 |
C=C1OC(=O)C(C1=C)C1=NSN=N1 | C=C1OC(=O)C(c2nnsn2)C1=C | false | CC1CC(C)C(C2CCCC2)C1C | C=C1OC(=O)C(c2nnsn2)C1=C | 195.203 | 44.817 | 0.6434 | 6 | 0 | 18 | 64.97 |
CC1OC=CCC2=CC=C(S2)C1N | CC1OC=CCc2ccc(s2)C1N | false | CC1CCCCC2CCC(C2)C1C | C1=COCCc2ccc(s2)C1 | 195.287 | 54.6384 | 2.2228 | 3 | 1 | 26 | 35.25 |
COS(=O)(=O)C1COC(C1)C(C)N | COS(=O)(=O)C1COC(C(C)N)C1 | false | CCC(C)(C)C1CCC(C(C)C)C1 | C1CCOC1 | 209.267 | 47.7232 | -0.5327 | 5 | 1 | 28 | 78.62 |
NC1=CSC2=C1C1C(CC2)N1C=O | Nc1csc2c1C1C(CC2)N1C=O | false | CCC1C2CCC3CCC(C)C3C12 | c1cc2c(s1)CCC1NC21 | 194.259 | 51.4844 | 1.1582 | 3 | 1 | 23 | 46.1 |
CNC1C(C1S(O)(=O)=O)C(C)(C)C | CNC1C(C(C)(C)C)C1S(=O)(=O)O | false | CCC1C(C(C)(C)C)C1C(C)(C)C | C1CC1 | 207.295 | 51.1293 | 0.5067 | 3 | 2 | 30 | 66.4 |
CCS(=O)(=O)C1CC1C1(CO1)C#N | CCS(=O)(=O)C1CC1C1(C#N)CO1 | false | CCC(C)(C)C1CC1C1(CC)CC1 | C1CC1C1CO1 | 201.247 | 45.6518 | 0.10218 | 4 | 0 | 24 | 70.46 |
CNC1CNC1C1=CSC(O)=C1C | CNC1CNC1c1csc(O)c1C | false | CCC1CCC1C1CCC(C)C1C | c1cc(C2CCN2)cs1 | 198.291 | 54.3122 | 0.99442 | 4 | 3 | 27 | 44.29 |
NCC=CC1=C(Cl)C(C#C)=C(O)O1 | C#Cc1c(O)oc(C=CCN)c1Cl | false | CCCCC1CC(C)C(CC)C1C | c1ccoc1 | 197.621 | 51.4062 | 1.5918 | 3 | 2 | 21 | 59.39 |
CCC#CC1=C(C)N(NC)C=C1Cl | CCC#Cc1c(Cl)cn(NC)c1C | false | CCCCC1C(C)CC(CC)C1C | c1cc[nH]c1 | 196.681 | 56.6327 | 2.38472 | 2 | 1 | 26 | 16.96 |
NC(=S)N1CC2C3CC(=O)C3CC12 | NC(=S)N1CC2C3CC(=O)C3CC21 | false | CC(C)C1CC2C1CC1C(C)CC12 | O=C1CC2C1CC1NCC12 | 196.275 | 51.9904 | 0.1393 | 2 | 1 | 25 | 46.33 |
N=C1NC2CS(=O)(=O)C1ONC2=O | N=C1NC2CS(=O)(=O)C1ONC2=O | true | CC1CCC2C(C)CC1CC2(C)C | N=C1NC2CS(=O)(=O)C1ONC2=O | 205.195 | 41.4529 | -2.26223 | 5 | 3 | 20 | 108.35 |
C=CS(=O)(=O)CC(OCC=O)C#N | C=CS(=O)(=O)CC(C#N)OCC=O | false | CCCCC(CC)CC(C)(C)CC | 203.219 | 45.4008 | -0.34762 | 5 | 0 | 22 | 84.23 | |
N=C1NOC2CCS(=O)(=O)CC2N1 | N=C1NOC2CCS(=O)(=O)CC2N1 | true | CC1CCC2CCC(C)(C)CC2C1 | N=C1NOC2CCS(=O)(=O)CC2N1 | 205.239 | 45.9299 | -1.39873 | 4 | 3 | 24 | 91.28 |
CCC1(CC1C)NN=C1OC=NS1 | CCC1(NN=c2ocns2)CC1C | false | CCC1(CCC2CCCC2)CC1C | c1nsc(=NNC2CC2)o1 | 199.279 | 49.8817 | 1.33 | 5 | 1 | 26 | 50.42 |
COC1=NC2=C(CC=C2)C(N)=C1Cl | COc1nc2c(c(N)c1Cl)CC=C2 | false | CCC1CC2CCCC2C(C)C1C | C1=Cc2ncccc2C1 | 196.637 | 52.9494 | 1.8951 | 3 | 1 | 22 | 48.14 |
ClC1=CC(=NC=O)N(C=C1)C1CC1 | O=CN=c1cc(Cl)ccn1C1CC1 | false | CCCC1CC(C)CCC1C1CC1 | N=c1ccccn1C1CC1 | 196.637 | 49.34 | 1.5335 | 2 | 0 | 22 | 34.36 |
NCCC(=O)N1C=C(SC1=O)C=C | C=Cc1cn(C(=O)CCN)c(=O)s1 | false | CCCC(C)C1CC(CC)CC1C | O=c1[nH]ccs1 | 198.247 | 52.9679 | 0.5418 | 5 | 1 | 23 | 65.09 |
CC(NC(N)=S)C(N)C(C=C)C=C | C=CC(C=C)C(N)C(C)NC(N)=S | false | CCC(CC)C(C)C(C)CC(C)C | 199.323 | 61.2425 | 0.5236 | 2 | 3 | 30 | 64.07 | |
CC#CC1=NN(CC1)C(=S)N(C)O | CC#CC1=NN(C(=S)N(C)O)CC1 | false | CCCC1CCC(C(C)C(C)C)C1 | C1=NNCC1 | 197.263 | 54.3555 | 0.6773 | 3 | 1 | 24 | 39.07 |
CC(CC#N)CC1=NSC(O)=C1Cl | CC(CC#N)Cc1nsc(O)c1Cl | false | CCCC(C)CC1CCC(C)C1C | c1cnsc1 | 216.693 | 51.8868 | 2.59438 | 4 | 1 | 22 | 56.91 |
CC1=C2C(Cl)=C(C)OC2=C(N1)N=N | Cc1oc2c(N=N)[nH]c(C)c2c1Cl | false | CCC1CC(C)C2C(C)C(C)CC12 | c1cc2c[nH]cc2o1 | 197.625 | 49.8564 | 3.69361 | 3 | 2 | 21 | 65.14 |
COC=CC=CC(=NO)S(C)(=O)=O | COC=CC=CC(=NO)S(C)(=O)=O | true | CCCCCCC(CC)C(C)(C)C | 205.235 | 49.3543 | 0.535 | 5 | 1 | 24 | 75.96 | |
NC1=NC(OCCC#CC#N)=CS1 | N#CC#CCCOc1csc(N)n1 | false | CCCCCCCC1CCC(C)C1 | c1cscn1 | 193.231 | 50.0274 | 1.02118 | 5 | 1 | 20 | 71.93 |
CN1SC=C(C=C(O)CC=O)C1=N | Cn1scc(C=C(O)CC=O)c1=N | false | CCCC(C)CC1CCC(C)C1C | N=c1ccs[nH]1 | 198.247 | 50.4315 | 1.05397 | 5 | 2 | 23 | 66.08 |
COC1CC(C1OC)C1=CSN=C1 | COC1CC(c2cnsc2)C1OC | false | CCC1CC(C2CCCC2)C1CC | c1nscc1C1CCC1 | 199.275 | 51.066 | 1.6604 | 4 | 0 | 26 | 31.35 |
OC1=C2N3C=CC(=O)N3CC2=NS1 | O=c1ccn2n1Cc1nsc(O)c1-2 | false | CC1CCC2C1CC1CCC(C)C12 | O=c1ccn2n1Cc1nscc1-2 | 195.203 | 46.4678 | 0.1628 | 6 | 1 | 18 | 60.05 |
CNCC1=CC2=C(S1)C(CN2)=NO | CNCc1cc2c(s1)C(=NO)CN2 | false | CCCC1CC2CCC(CC)C2C1 | N=C1CNc2ccsc21 | 197.263 | 53.8959 | 1.0713 | 5 | 3 | 24 | 56.65 |
NC(=S)N1CC2CN2C2=NCCC12 | NC(=S)N1CC2CN2C2=NCCC21 | false | CC(C)C1CC2CC2C2CCCC12 | C1CC2NCC3CN3C2=N1 | 196.279 | 54.6924 | -0.5994 | 3 | 1 | 25 | 44.63 |
CC1=C2N3C=CN=C3N=CC2=NS1 | Cc1snc2cnc3nccn3c12 | false | CC1CCC2CCC3CCCC3C12 | c1cn2c(n1)ncc1nscc12 | 190.231 | 50.902 | 1.64742 | 5 | 0 | 19 | 43.08 |
CCC1OCC(C)C(O1)S(C)(=O)=O | CCC1OCC(C)C(S(C)(=O)=O)O1 | false | CCC1CCC(C)C(C(C)(C)C)C1 | C1COCOC1 | 208.279 | 48.9118 | 0.7761 | 4 | 0 | 29 | 52.6 |
O=CC(C#CC1CO1)C1=NSN=N1 | O=CC(C#CC1CO1)c1nnsn1 | false | CCC(CCC1CC1)C1CCCC1 | C(#CC1CO1)Cc1nnsn1 | 195.203 | 44.025 | -0.3822 | 6 | 0 | 18 | 68.27 |
NC1=CC=C(COC2=CON=C2)S1 | Nc1ccc(COc2cnoc2)s1 | false | CC1CCC(CCC2CCCC2)C1 | c1csc(COc2cnoc2)c1 | 196.231 | 49.5664 | 1.8973 | 5 | 1 | 21 | 61.28 |
COC=C1C(OC=C)=CNS1(=O)=O | C=COC1=CNS(=O)(=O)C1=COC | false | CCCC1CCC(C)(C)C1CCC | C=C1C=CNS1(=O)=O | 203.219 | 46.5125 | 0.4087 | 4 | 1 | 22 | 64.63 |
CCN(N1CC1(C)C)C(=S)NC=O | CCN(C(=S)NC=O)N1CC1(C)C | false | CCCC(C)C(CC)C1CC1(C)C | C1CN1 | 201.295 | 54.9627 | 0.3484 | 3 | 1 | 28 | 35.35 |
ClC1=C(NC=C1)C12CCC(OC1)O2 | Clc1cc[nH]c1C12CCC(OC1)O2 | false | CC1CCCC1C12CCC(CC1)C2 | c1c[nH]c(C23CCC(OC2)O3)c1 | 199.637 | 47.5397 | 2.0301 | 2 | 1 | 23 | 34.25 |
CC1=CCCON=C2N1NC=C2Cl | CC1=CCCON=C2C(Cl)=CNN12 | false | CC1CCC2C(C)CCCCCC12 | C1=CN2NC=CC2=NOCC1 | 199.641 | 50.6717 | 1.5244 | 4 | 1 | 23 | 36.86 |
O=S(=O)(C1CO1)N1CC=NN=CC1 | O=S(=O)(C1CO1)N1CC=NN=CC1 | true | CC(C)(C1CCCCCC1)C1CC1 | O=S(=O)(C1CO1)N1CC=NN=CC1 | 203.223 | 47.2168 | -0.9553 | 5 | 0 | 22 | 74.63 |
CCN=C1NC(=C)CS(=O)(=O)C=C1 | C=C1CS(=O)(=O)C=CC(=NCC)N1 | false | CCCC1CCC(C)(C)CC(C)C1 | C=C1CS(=O)(=O)C=CC(=N)N1 | 200.263 | 53.1785 | 0.4502 | 3 | 1 | 25 | 58.53 |
CC1OC2=C(OC=O)SC=C2C1=C | C=C1c2csc(OC=O)c2OC1C | false | CCCC1CCC2C(C)C(C)CC12 | C=C1COc2cscc21 | 196.227 | 50.135 | 2.0774 | 4 | 0 | 21 | 35.53 |
OS(=O)(=O)C1OC2CC2C(=C)C1=C | C=C1C(=C)C(S(=O)(=O)O)OC2CC12 | false | CC1C(C)C(C(C)(C)C)CC2CC21 | C=C1COC2CC2C1=C | 202.231 | 46.5966 | 0.7314 | 3 | 1 | 23 | 63.6 |
CN1C2COC2COC2=C1C=NS2 | CN1c2cnsc2OCC2OCC21 | false | CC1C2CCCC2CCC2CCC21 | c1nsc2c1NC1COC1CO2 | 198.247 | 49.54 | 0.7391 | 5 | 0 | 23 | 34.59 |
CC#CC(C)C(N)C1=NC=C(O)S1 | CC#CC(C)C(N)c1ncc(O)s1 | false | CCCC(C)C(C)C1CCC(C)C1 | c1cscn1 | 196.275 | 53.3212 | 1.5079 | 4 | 2 | 25 | 59.14 |
CC1=C(NCCNCCO)SC=C1 | Cc1ccsc1NCCNCCO | false | CCCCCCCC1CCCC1C | c1ccsc1 | 200.307 | 57.5012 | 1.05032 | 4 | 3 | 29 | 44.29 |
C=NN1CCN(C=NCC=O)C1=S | C=NN1CCN(C=NCC=O)C1=S | true | CCCCCC1CCC(CC)C1C | S=C1NCCN1 | 198.251 | 54.982 | -0.2683 | 4 | 0 | 23 | 48.27 |
O=S1(=O)NC=CC2C3CCCC3N12 | O=S1(=O)NC=CC2C3CCCC3N21 | false | CC1(C)CCCC2C3CCCC3C21 | O=S1(=O)NC=CC2C3CCCC3N21 | 200.263 | 47.9515 | 0.201 | 2 | 1 | 25 | 49.41 |
CC12CCC1N1C(CS1(=O)=O)CC2 | CC12CCC3CS(=O)(=O)N3C1CC2 | false | CC1(C)CC2CCC3(C)CCC3C21 | O=S1(=O)CC2CCC3CCC3N21 | 201.291 | 49.7768 | 0.9629 | 2 | 0 | 28 | 37.38 |
CC(C#C)C1=C(Cl)C=NC(O1)=NN | C#CC(C)c1oc(=NN)ncc1Cl | false | CCC1CCC(C)C(C(C)CC)C1 | N=c1nccco1 | 197.625 | 48.5114 | 0.8391 | 4 | 1 | 21 | 64.41 |
CS(=O)(=O)C=CN1CC(=O)OC=N1 | CS(=O)(=O)C=CN1CC(=O)OC=N1 | true | CC1CCCC(CCC(C)(C)C)C1 | O=C1CNN=CO1 | 204.207 | 45.2738 | -0.6957 | 6 | 0 | 21 | 76.04 |
OC1CCCC2=C1C(=C)S(=O)(=O)O2 | C=C1C2=C(CCCC2O)OS1(=O)=O | false | CC1CCCC2CC(C)(C)C(C)C12 | C=C1C2=C(CCCC2)OS1(=O)=O | 202.231 | 46.0286 | 0.659 | 4 | 1 | 23 | 63.6 |
CCNCC(CO)C=CS(C)(=O)=O | CCNCC(C=CS(C)(=O)=O)CO | false | CCCCC(CC)CCC(C)(C)C | 207.295 | 53.1033 | -0.2373 | 4 | 2 | 30 | 66.4 | |
CCCN1C(=N)SC(NCC)=C1C | CCCn1c(C)c(NCC)sc1=N | false | CCCC1CC(C)C(CCC)C1C | N=c1[nH]ccs1 | 199.323 | 57.3554 | 2.17929 | 4 | 2 | 30 | 40.81 |
OC1C(C#C)C1(O)C1=CNC(=N)S1 | C#CC1C(O)C1(O)c1c[nH]c(=N)s1 | false | CCC1C(C)C1(C)C1CCC(C)C1 | N=c1[nH]cc(C2CC2)s1 | 196.231 | 46.751 | -0.63283 | 4 | 4 | 21 | 80.1 |
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