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(C=O)C2C3C=CC(N13)S2(=O)=O | CC1(C=O)C2C3C=CC(N31)S2(=O)=O | false | CCC1(C)C2C3CCC2C(C)(C)C31 | O=S1(=O)C2CN3C2C=CC31 | 199.231 | 45.7318 | -0.6789 | 4 | 0 | 22 | 54.45 |
CC(O)(C#N)S(=O)(=O)C(=CN)C#C | C#CC(=CN)S(=O)(=O)C(C)(O)C#N | false | CCC(CC)C(C)(C)C(C)(C)CC | 200.219 | 46.26 | -0.93342 | 5 | 2 | 21 | 104.18 | |
CC1=C(SC2=NOCCCN12)C=O | CC1=C(C=O)SC2=NOCCCN21 | false | CCC1CC2CCCCCC2C1C | C1=CN2CCCON=C2S1 | 198.247 | 51.065 | 1.1569 | 5 | 0 | 23 | 41.9 |
CC1C2(CCO2)C(N)=C(C)S1(=O)=O | CC1=C(N)C2(CCO2)C(C)S1(=O)=O | false | CC1C(C)C2(CCC2)C(C)C1(C)C | O=S1(=O)C=CC2(CCO2)C1 | 203.263 | 48.5692 | 0.1526 | 4 | 1 | 26 | 69.39 |
NS(=O)(=O)CC1(CNC1)C(O)CO | NS(=O)(=O)CC1(C(O)CO)CNC1 | false | CCC(C)C1(CC(C)(C)C)CCC1 | C1CNC1 | 210.255 | 46.3695 | -2.7823 | 5 | 4 | 27 | 112.65 |
C=C1C=C2NC(=S)NN=CN2C1=C | C=c1cc2n(c1=C)C=NNC(=S)N2 | false | CC1CCCC2C(C1)CC(C)C2C | C=c1cc2n(c1=C)C=NNC(=S)N2 | 192.247 | 57.9724 | -0.5999 | 3 | 2 | 21 | 41.35 |
O=C1OCC=C2NC(=S)NC=CC12 | O=C1OCC=C2NC(=S)NC=CC12 | true | CC1CCCC2C(C)CCCC2C1 | O=C1OCC=C2NC(=S)NC=CC12 | 196.231 | 50.5414 | 0.0347 | 3 | 2 | 21 | 50.36 |
COS(=O)(=O)OC(NN1CC1)=NC | CN=C(NN1CC1)OS(=O)(=O)OC | false | CCC(CC1CC1)CC(C)(C)CC | C1CN1 | 209.227 | 45.0815 | -1.2998 | 6 | 1 | 24 | 80 |
CC1=C(N)C(=CS1)C1=COC(N)=C1 | Cc1scc(-c2coc(N)c2)c1N | false | CC1CCC(C2CCC(C)C2C)C1 | c1cc(-c2ccsc2)co1 | 194.259 | 55.5828 | 2.48092 | 4 | 2 | 23 | 65.18 |
CC1=NC(=CS(=O)(=O)C#N)N=C1C | CC1=NC(=CS(=O)(=O)C#N)N=C1C | true | CCC(C)(C)CC1CC(C)C(C)C1 | C=C1N=CC=N1 | 197.219 | 48.8338 | 0.61658 | 5 | 0 | 20 | 82.65 |
NC1=CC2=C(O1)N(O)S(=O)(=O)C2=C | C=C1c2cc(N)oc2N(O)S1(=O)=O | false | CC1CC2C(C1)C(C)C(C)(C)C2C | C=C1c2ccoc2NS1(=O)=O | 202.191 | 45.3397 | 0.3715 | 5 | 2 | 19 | 96.77 |
CC(N)C1CC2NS(=O)(=O)C2C1N | CC(N)C1CC2NS(=O)(=O)C2C1N | true | CC(C)C1CC2CC(C)(C)C2C1C | O=S1(=O)NC2CCCC21 | 205.283 | 49.3633 | -1.649 | 4 | 3 | 28 | 98.21 |
CC1OC(C)S(=O)(=O)C1(C)CCO | CC1OC(C)S(=O)(=O)C1(C)CCO | true | CCCC1(C)C(C)CC(C)C1(C)C | O=S1(=O)CCOC1 | 208.279 | 49.0366 | 0.307 | 4 | 1 | 29 | 63.6 |
N1C=C2OC=C(C3=CN=NS3)C2=C1 | c1nnsc1-c1coc2c[nH]cc12 | false | C1CCC(C2CCC3CCCC32)C1 | c1nnsc1-c1coc2c[nH]cc12 | 191.215 | 49.4677 | 2.2794 | 4 | 1 | 18 | 54.71 |
ClC1=CN(CC=O)C2=C1OC(=O)N2 | O=CCn1cc(Cl)c2oc(=O)[nH]c21 | false | CCCC1CC(C)C2CC(C)CC12 | O=c1[nH]c2[nH]ccc2o1 | 200.581 | 45.8987 | 0.7749 | 4 | 1 | 18 | 68 |
CC1NC(=S)N(C)C(=C)CCC=C1 | C=C1CCC=CC(C)NC(=S)N1C | false | CC1CCCCC(C)C(C)C(C)C1 | C=C1CCC=CCNC(=S)N1 | 196.319 | 60.4727 | 2.0449 | 1 | 1 | 29 | 15.27 |
CC1NCC2CN(NC12)S(C)(=O)=O | CC1NCC2CN(S(C)(=O)=O)NC21 | false | CC1CCC2CC(C(C)(C)C)CC12 | C1NCC2NNCC12 | 205.283 | 49.4282 | -1.2573 | 4 | 2 | 28 | 61.44 |
CC12CC1S(=O)(=O)CCCC1CN21 | CC12CC1S(=O)(=O)CCCC1CN12 | false | CC1(C)CCCC2CC2C2(C)CC12 | O=S1(=O)CCCC2CN2C2CC21 | 201.291 | 50.3248 | 0.4102 | 3 | 0 | 28 | 37.15 |
CC1CN(N=C2CC=NO2)S1(=O)=O | CC1CN(N=C2CC=NO2)S1(=O)=O | true | CC1CC(CC2CCCC2)C1(C)C | O=S1(=O)CCN1N=C1CC=NO1 | 203.223 | 46.7168 | -0.2601 | 5 | 0 | 22 | 71.33 |
ClC1=C(OC=C)N2N=CCOC2=C1 | C=COc1c(Cl)cc2n1N=CCO2 | false | CCCC1C(C)CC2CCCCC21 | C1=Nn2cccc2OC1 | 198.609 | 49.652 | 1.8901 | 4 | 0 | 20 | 35.75 |
CC=NNCC1=C(SC=C1)N(C)C | CC=NNCc1ccsc1N(C)C | false | CCCCCC1CCCC1C(C)C | c1ccsc1 | 197.307 | 59.6517 | 1.9094 | 4 | 1 | 28 | 27.63 |
CC12CC1CCOS(=O)(=O)OC=C2 | CC12C=COS(=O)(=O)OCCC1C2 | false | CC1(C)CCCC2CC2(C)CCC1 | O=S1(=O)OC=CC2CC2CCO1 | 204.247 | 45.9278 | 1.208 | 4 | 0 | 25 | 52.6 |
CNC1C2CS(=O)(=O)NC(=NN)C12 | CNC1C2CS(=O)(=O)NC(=NN)C21 | false | CCC1CC(C)(C)CC2C(CC)C12 | N=C1NS(=O)(=O)CC2CC12 | 204.255 | 48.3726 | -1.9744 | 5 | 3 | 25 | 96.58 |
CCC(C)=C1CCOC2=C1SC=C2 | CCC(C)=C1CCOc2ccsc21 | false | CCC(C)C1CCCC2CCCC21 | C=C1CCOc2ccsc21 | 194.299 | 57.316 | 3.7141 | 2 | 0 | 27 | 9.23 |
CON1C=NN2C(CCS2(=O)=O)=C1 | CON1C=NN2C(=C1)CCS2(=O)=O | false | CCC1CCC2C(CCC2(C)C)C1 | O=S1(=O)CCC2=CNC=NN21 | 203.223 | 45.6658 | -0.3164 | 5 | 0 | 22 | 62.21 |
OC1CC(OC2=C(C1)N=CS2)C=O | O=CC1CC(O)Cc2ncsc2O1 | false | CCC1CC(C)CC2CCCC2C1 | c1nc2c(s1)OCCCC2 | 199.231 | 46.9218 | 0.3965 | 5 | 1 | 22 | 59.42 |
CC(C)=CC1NNC(=S)NC(C)=C1 | CC(C)=CC1C=C(C)NC(=S)NN1 | false | CC(C)CC1CCC(C)CC(C)C1 | S=C1NC=CCNN1 | 197.307 | 58.9811 | 1.2073 | 2 | 3 | 28 | 36.09 |
C=NNC(=O)C1=CN=C2C=CSN12 | C=NNC(=O)c1cnc2ccsn12 | false | CCCC(C)C1CCC2CCCC21 | c1cn2sccc2n1 | 194.219 | 50.0842 | 0.7412 | 5 | 1 | 19 | 58.76 |
CCCC(C#N)N1C=C(Cl)C=C1C | CCCC(C#N)n1cc(Cl)cc1C | false | CCCC(CC)C1CC(C)CC1C | c1cc[nH]c1 | 196.681 | 53.737 | 3.3147 | 2 | 0 | 26 | 28.72 |
CC1=CC(NC1)(C#C)S(=O)(=O)CO | C#CC1(S(=O)(=O)CO)C=C(C)CN1 | false | CCC(C)(C)C1(CC)CCC(C)C1 | C1=CCNC1 | 201.247 | 49.3293 | -0.77 | 4 | 2 | 24 | 66.4 |
CCC1(C)C(O)C(C)C2=C1C=NS2 | CCC1(C)c2cnsc2C(C)C1O | false | CCC1(C)C(C)C(C)C2CCCC21 | c1nsc2c1CCC2 | 197.303 | 54.1788 | 2.2888 | 3 | 1 | 28 | 33.12 |
CC(=O)C1=CC(C)=C2SC(=O)NN12 | CC(=O)c1cc(C)c2sc(=O)[nH]n12 | false | CC1CC2C(C)CC(C(C)C)C2C1 | O=c1[nH]n2cccc2s1 | 196.231 | 50.6362 | 1.20012 | 4 | 1 | 21 | 54.34 |
CN1CC2NC22C1C=CNS2(=O)=O | CN1CC2NC23C1C=CNS3(=O)=O | false | CC1CC2CC23C1CCCC3(C)C | O=S1(=O)NC=CC2NCC3NC231 | 201.251 | 47.2682 | -1.5848 | 4 | 2 | 24 | 71.35 |
CC1CC(C)(OCC#N)S(=O)(=O)C1 | CC1CC(C)(OCC#N)S(=O)(=O)C1 | true | CCCCC1(C)CC(C)CC1(C)C | O=S1(=O)CCCC1 | 203.263 | 47.5378 | 0.69738 | 4 | 0 | 26 | 67.16 |
C=CN1C=C2COC(=C)C2S1(=O)=O | C=CN1C=C2COC(=C)C2S1(=O)=O | true | CCC1CC2CCC(C)C2C1(C)C | C=C1OCC2=CNS(=O)(=O)C12 | 199.231 | 47.9188 | 0.5717 | 3 | 0 | 22 | 46.61 |
CC1=C(C)OCS(=O)(=O)NOCC1 | CC1=C(C)OCS(=O)(=O)NOCC1 | true | CC1CCCCC(C)(C)CCC1C | O=S1(=O)COC=CCCON1 | 207.251 | 46.9505 | 0.5091 | 4 | 1 | 26 | 64.63 |
CC(=C)C1(C)CN1C1=CSC=C1Cl | C=C(C)C1(C)CN1c1cscc1Cl | false | CC1CCCC1C1CC1(C)C(C)C | c1cc(N2CC2)cs1 | 213.733 | 59.894 | 3.5563 | 2 | 0 | 25 | 3.01 |
N=CNCC1=CC2=NSC(=O)N2C1 | N=CNCC1=Cc2nsc(=O)n2C1 | false | CCCCC1CC2CCC(C)C2C1 | O=c1snc2n1CC=C2 | 196.235 | 51.1374 | -0.10153 | 5 | 2 | 21 | 70.77 |
CNC1=CNC(S1)=NC=C(C)C#N | CNc1c[nH]c(=NC=C(C)C#N)s1 | false | CCC(C)CCC1CCC(CC)C1 | N=c1[nH]ccs1 | 194.263 | 53.1494 | 1.44598 | 4 | 2 | 23 | 63.97 |
C=NNC(=S)N1C=COCC1C=O | C=NNC(=S)N1C=COCC1C=O | true | CCCC(C)C1CCCCC1CC | C1=COCCN1 | 199.235 | 52.0657 | -0.1526 | 4 | 1 | 22 | 53.93 |
CC1CC2CC1CCC(C)S2(=O)=O | CC1CC2CC1CCC(C)S2(=O)=O | true | CC1CC2CC1CCC(C)C2(C)C | O=S1(=O)CCCC2CCC1C2 | 202.319 | 53.2918 | 1.9982 | 2 | 0 | 31 | 34.14 |
CC1=C(OS(=O)(=O)CC=C)N=CS1 | C=CCS(=O)(=O)Oc1ncsc1C | false | CCCC(C)(C)CC1CCCC1C | c1cscn1 | 219.287 | 51.4628 | 1.34612 | 5 | 0 | 22 | 56.26 |
CC1=C(N)C2=C(N)SC(C#N)=C2O1 | Cc1oc2c(C#N)sc(N)c2c1N | false | CCC1CC(C)C2C(C)C(C)CC12 | c1cc2cscc2o1 | 193.231 | 52.3678 | 1.8388 | 5 | 2 | 20 | 88.97 |
NC(C#C)C#CC1CC1S(N)(=O)=O | C#CC(N)C#CC1CC1S(N)(=O)=O | false | CCC(C)CCC1CC1C(C)(C)C | C1CC1 | 198.247 | 49.5866 | -1.3727 | 3 | 2 | 23 | 86.18 |
O=S(=O)(NNC1CC1)NC1CNC1 | O=S(=O)(NNC1CC1)NC1CNC1 | true | CC(C)(CCC1CC1)CC1CCC1 | O=S(=O)(NNC1CC1)NC1CNC1 | 206.271 | 48.0066 | -1.9508 | 4 | 4 | 27 | 82.26 |
CC#CCC1=CSC(O)=C1OC=C | C=COc1c(CC#CC)csc1O | false | CCCCC1CCC(C)C1CCC | c1ccsc1 | 194.255 | 53.9628 | 2.5418 | 3 | 1 | 23 | 29.46 |
CCC1=NC(NC)=C(NNC=O)S1 | CCc1nc(NC)c(NNC=O)s1 | false | CCCCC1CC(CC)CC1CC | c1cscn1 | 200.267 | 53.8611 | 0.8201 | 5 | 3 | 25 | 66.05 |
CC1=NC(=O)NC(N2CCC2)=C1Cl | Cc1nc(=O)[nH]c(N2CCC2)c1Cl | false | CC1CC(C)C(C)C(C2CCC2)C1 | O=c1nccc(N2CCC2)[nH]1 | 199.641 | 51.4347 | 0.94182 | 3 | 1 | 23 | 48.99 |
NCCC1=C(N)SC(CC=C)=C1N | C=CCc1sc(N)c(CCN)c1N | false | CCCC1CC(C)C(CCC)C1C | c1ccsc1 | 197.307 | 59.8032 | 1.1422 | 4 | 3 | 28 | 78.06 |
CCC1NC(CC)(CCO)S1(=O)=O | CCC1NC(CC)(CCO)S1(=O)=O | true | CCCC1(CC)CC(CC)C1(C)C | O=S1(=O)CNC1 | 207.295 | 50.8593 | 0.2292 | 4 | 2 | 30 | 66.4 |
ON=C1CC(=C)C2=NSN=C2C1=O | C=C1CC(=NO)C(=O)c2nsnc21 | false | CCC1CC(C)C2CCCC2C1C | C=C1CC(=N)C(=O)c2nsnc21 | 195.203 | 47.112 | 0.9679 | 6 | 1 | 18 | 75.44 |
O=C1C2CCOC(C2C#N)S1(=O)=O | N#CC1C2CCOC1S(=O)(=O)C2=O | false | CCC1C2CCCC1C(C)(C)C2C | O=C1C2CCOC(C2)S1(=O)=O | 201.203 | 40.8768 | -0.55622 | 5 | 0 | 20 | 84.23 |
CC1=NC2=C(Cl)C=CC(Cl)=C2NN1 | CC1=Nc2c(Cl)ccc(Cl)c2NN1 | false | CC1CCC2C(C)CCC(C)C2C1 | C1=Nc2ccccc2NN1 | 216.071 | 55.9894 | 2.9734 | 3 | 2 | 20 | 36.42 |
CCC1(N)C2NC1C1NC(=S)NC21 | CCC1(N)C2NC1C1NC(=S)NC12 | false | CCC1(C)C2CC1C1CC(C)CC12 | S=C1NC2C3CC(N3)C2N1 | 198.295 | 54.3665 | -1.3372 | 3 | 4 | 27 | 62.11 |
C#CC1=NSC2=C1CNC=NC=C2 | C#Cc1nsc2c1CNC=NC=C2 | false | CCC1CCC2CCCCCCC12 | C1=Cc2sncc2CNC=N1 | 189.243 | 54.4147 | 1.2266 | 4 | 1 | 20 | 37.28 |
CN1N=C(C2CC2)C2=C1N=C(C)S2 | Cc1nc2c(s1)c(C1CC1)nn2C | false | CC1CC2C(C)CC(C3CC3)C2C1 | c1nc2[nH]nc(C3CC3)c2s1 | 193.275 | 53.098 | 2.21562 | 4 | 0 | 24 | 30.71 |
C=CC1(COC2C1NS2(=O)=O)C=C | C=CC1(C=C)COC2C1NS2(=O)=O | false | CCC1(CC)CCC2C1CC2(C)C | O=S1(=O)NC2CCOC21 | 201.247 | 48.4105 | 0.0027 | 3 | 1 | 24 | 55.4 |
OC12CC1COC=CCCS2(=O)=O | O=S1(=O)CCC=COCC2CC21O | false | CC1(C)CCCCCCC2CC21C | O=S1(=O)CCC=COCC2CC21 | 204.247 | 46.5526 | 0.0437 | 4 | 1 | 25 | 63.6 |
COC1=C(SC(CC#C)=C1)C(C)=C | C#CCc1cc(OC)c(C(=C)C)s1 | false | CCCC1CC(CC)C(C(C)C)C1 | c1ccsc1 | 192.283 | 58.116 | 2.9655 | 2 | 0 | 25 | 9.23 |
COC(CO)CC1(C)CN1C(N)=S | COC(CO)CC1(C)CN1C(N)=S | true | CCC(CC)CC1(C)CC1C(C)C | C1CN1 | 204.295 | 54.3962 | -0.2983 | 3 | 2 | 29 | 58.49 |
CS(=O)(=O)CN1CC(O)C1C1CC1 | CS(=O)(=O)CN1CC(O)C1C1CC1 | true | CC1CC(CC(C)(C)C)C1C1CC1 | C1CC(C2CC2)N1 | 205.279 | 48.9356 | -0.5564 | 4 | 1 | 28 | 57.61 |
CCC1(OC)C(C)N(C=N)S1(=O)=O | CCC1(OC)C(C)N(C=N)S1(=O)=O | true | CCC1C(C)C(CC)(CC)C1(C)C | O=S1(=O)CCN1 | 206.267 | 49.0355 | 0.38007 | 4 | 1 | 27 | 70.46 |
NCCC(=C)C1=CSN=C1[N+]([O-])=O | C=C(CCN)c1csnc1[N+](=O)[O-] | false | CCCC(C)C1CCCC1C(C)C | c1cnsc1 | 199.235 | 51.4738 | 1.4133 | 5 | 1 | 22 | 82.05 |
OC1C=CC2=C3SC(=N)NN3N=C12 | N=c1[nH]n2nc3c(c2s1)C=CC3O | false | CC1CC2CC3C(C)CCC3C2C1 | N=c1[nH]n2nc3c(c2s1)C=CC3 | 194.219 | 47.2682 | 0.26357 | 5 | 3 | 19 | 77.17 |
OCC1CC=COC1C1=NSN=N1 | OCC1CC=COC1c1nnsn1 | false | CCC1CCCCC1C1CCCC1 | C1=COC(c2nnsn2)CC1 | 199.235 | 45.8628 | 0.5167 | 6 | 1 | 22 | 68.13 |
CC1=C(Cl)C(C=CC2CC2)=CN1O | Cc1c(Cl)c(C=CC2CC2)cn1O | false | CC1CC(CCC2CC2)C(C)C1C | C(=CC1CC1)c1cc[nH]c1 | 197.665 | 53.1215 | 3.11042 | 2 | 1 | 25 | 25.16 |
COC1=C2CC(CN2C(=N)S1)C#N | COc1sc(=N)n2c1CC(C#N)C2 | false | CCC1CC2C(C)CC(CC)C2C1 | N=c1scc2n1CCC2 | 195.247 | 47.5227 | 0.73355 | 5 | 1 | 22 | 61.8 |
CCC(C)(O)C1NS(=O)(=O)NC1=N | CCC(C)(O)C1NS(=O)(=O)NC1=N | true | CCC(C)(C)C1CC(C)(C)CC1C | N=C1CNS(=O)(=O)N1 | 207.255 | 47.6207 | -1.06913 | 4 | 4 | 26 | 102.28 |
C=C1CC2=CSN=C2C2(OC12)C#C | C#CC12OC1C(=C)Cc1csnc12 | false | CCC12CC1C(C)CC1CCCC12 | C=C1Cc2csnc2C2OC12 | 189.239 | 50.342 | 1.4827 | 3 | 0 | 20 | 25.42 |
CON1C2CCC(ONC1=S)C2=O | CON1C(=S)NOC2CCC1C2=O | false | CCC1C(C)CCC2CCC1C2C | O=C1C2CCC1ONC(=S)N2 | 202.235 | 47.4837 | -0.2304 | 4 | 1 | 23 | 50.8 |
CC1COC=CC(C)=C1S(C)(=O)=O | CC1=C(S(C)(=O)=O)C(C)COC=C1 | false | CC1CCCCC(C)C1C(C)(C)C | C1=CCCOC=C1 | 202.275 | 51.7998 | 1.485 | 3 | 0 | 27 | 43.37 |
COS(=O)(=O)C1(C)C=CC2C(C)C12 | COS(=O)(=O)C1(C)C=CC2C(C)C21 | false | CCC(C)(C)C1(C)CCC2C(C)C21 | C1=CC2CC2C1 | 202.275 | 49.6178 | 1.1732 | 3 | 0 | 27 | 43.37 |
CC1C2CCN2N(C1C=O)C(N)=S | CC1C2CCN2N(C(N)=S)C1C=O | false | CCC1C(C)C2CCC2C1C(C)C | C1CC2CCN2N1 | 199.279 | 52.7514 | -0.2615 | 3 | 1 | 26 | 49.57 |
O=S1(=O)C2NC1C1=CC=CCOC21 | O=S1(=O)C2NC1C1OCC=CC=C12 | false | CC1(C)C2CC1C1CCCCCC12 | O=S1(=O)C2NC1C1OCC=CC=C12 | 199.231 | 46.5945 | -0.4484 | 4 | 1 | 22 | 55.4 |
CNCC(C)=CC1=C(N)OC(=O)S1 | CNCC(C)=Cc1sc(=O)oc1N | false | CCCC(C)CC1CC(C)CC1C | O=c1occs1 | 200.263 | 54.8451 | 0.9062 | 5 | 2 | 25 | 68.26 |
CN1C(=S)NCCC(C)=C1C=NN | CC1=C(C=NN)N(C)C(=S)NCC1 | false | CCCC1C(C)CCCC(C)C1C | S=C1NC=CCCN1 | 198.295 | 58.3601 | 0.4149 | 3 | 2 | 27 | 53.65 |
CC(C#C)N1CC2=C(C)SN=C2N1 | C#CC(C)N1Cc2c(nsc2C)N1 | false | CCC(C)C1CC2CCC(C)C2C1 | c1snc2c1CNN2 | 193.275 | 54.3117 | 1.61572 | 4 | 1 | 24 | 28.16 |
CC(O)(CO)C=CN(C=C)C(N)=S | C=CN(C=CC(C)(O)CO)C(N)=S | false | CCC(CCC(C)(C)CC)C(C)C | 202.279 | 55.671 | -0.0675 | 3 | 3 | 27 | 69.72 | |
O=C1NC=C2COC3=C(N=CS3)C12 | O=C1NC=C2COc3scnc3C12 | false | CC1CCC2CCC3CCCC3C12 | O=C1NC=C2COc3scnc3C12 | 194.215 | 46.5757 | 0.6328 | 4 | 1 | 19 | 51.22 |
C=CC1COC2(COC=C2)S1(=O)=O | C=CC1COC2(C=COC2)S1(=O)=O | false | CCC1CCC2(CCCC2)C1(C)C | O=S1(=O)CCOC12C=COC2 | 202.231 | 46.6798 | 0.2262 | 4 | 0 | 23 | 52.6 |
CCC(N)C1CN1N(C=C)C(N)=S | C=CN(C(N)=S)N1CC1C(N)CC | false | CCC(C)C1CC1C(CC)C(C)C | C1CN1 | 200.311 | 57.5818 | 0.012 | 3 | 2 | 29 | 58.29 |
NC(C=C(CO)CO)C1=NC=CS1 | NC(C=C(CO)CO)c1nccs1 | false | CCC(CC)CC(C)C1CCCC1 | c1cscn1 | 200.263 | 51.297 | 0.0539 | 5 | 3 | 25 | 79.37 |
CCOC=C1NS(=O)(=O)N=CN1C | CCOC=C1NS(=O)(=O)N=CN1C | true | CCCCC1CC(C)(C)CCC1C | C=C1NC=NS(=O)(=O)N1 | 205.239 | 48.0195 | -0.3701 | 4 | 1 | 24 | 71 |
NC1C=CC2=C1OC(C1CN1)=C2Cl | NC1C=Cc2c1oc(C1CN1)c2Cl | false | CC1CCC2C(C)C(C3CC3)CC12 | C1=Cc2cc(C3CN3)oc2C1 | 196.637 | 50.4241 | 1.6039 | 3 | 2 | 22 | 61.1 |
CCC1CC=CCCC2=NSC1=N2 | CCC1CC=CCCc2nsc1n2 | false | CCC1CCCCCC2CCC1C2 | C1=CCCc2nc(ns2)CC1 | 194.303 | 55.019 | 2.9242 | 3 | 0 | 27 | 25.78 |
CON1C=NCC2=C1SC(N)=C2O | CON1C=NCc2c1sc(N)c2O | false | CCC1CCCC2C(C)C(C)CC12 | C1=NCc2ccsc2N1 | 199.235 | 52.0802 | 0.9456 | 6 | 2 | 22 | 71.08 |
CC1CC(C=NNS(=O)(=O)O1)C#C | C#CC1C=NNS(=O)(=O)OC(C)C1 | false | CCC1CCCC(C)(C)CC(C)C1 | O=S1(=O)NN=CCCCO1 | 202.235 | 48.0345 | -0.1352 | 4 | 1 | 23 | 67.76 |
O=C1C2=CSC=C2C2OC12C1CO1 | O=C1c2cscc2C2OC12C1CO1 | false | CC1C2CCCC2C2CC12C1CC1 | O=C1c2cscc2C2OC12C1CO1 | 194.211 | 44.9465 | 1.1533 | 4 | 0 | 19 | 42.13 |
OC1CC(C#C)C2(CO2)CS1(=O)=O | C#CC1CC(O)S(=O)(=O)CC12CO2 | false | CCC1CC(C)C(C)(C)CC12CC2 | O=S1(=O)CCCC2(CO2)C1 | 202.231 | 45.4166 | -0.8583 | 4 | 1 | 23 | 66.9 |
OC12C(OCC1=C)C2C1=CSN=C1 | C=C1COC2C(c3cnsc3)C12O | false | CC1CCC2C(C3CCCC3)C12C | C=C1COC2C1C2c1cnsc1 | 195.243 | 48.6848 | 0.9264 | 4 | 1 | 22 | 42.35 |
NC1=NC(CC=C)=C(S1)C1CNC1 | C=CCc1nc(N)sc1C1CNC1 | false | CCCC1CC(C)CC1C1CCC1 | c1ncc(C2CNC2)s1 | 195.291 | 56.0381 | 1.1406 | 4 | 2 | 26 | 50.94 |
CCCON1C(=N)SC2=C1C=CS2 | CCCOn1c(=N)sc2sccc21 | false | CCCCC1C(C)CC2CCCC21 | N=c1[nH]c2ccsc2s1 | 214.315 | 55.2847 | 2.08237 | 5 | 1 | 23 | 38.01 |
N=C1SC=CN1C=CC1=CCC=C1 | N=c1sccn1C=CC1=CCC=C1 | false | CC1CCCC1CCC1CCCC1 | N=c1sccn1C=CC1=CCC=C1 | 190.271 | 55.3337 | 2.38607 | 3 | 1 | 23 | 28.78 |
CN=C1NSC(NCC2CCC2)=N1 | CN=c1nc(NCC2CCC2)s[nH]1 | false | CCC1CCC(CCC2CCC2)C1 | N=c1nc(NCC2CCC2)s[nH]1 | 198.295 | 53.7824 | 1.2137 | 4 | 2 | 27 | 53.07 |
CC(C1NC1CC=O)C1=CSN=C1 | CC(c1cnsc1)C1NC1CC=O | false | CCCC1CC1C(C)C1CCCC1 | c1nscc1CC1CN1 | 196.275 | 51.9217 | 1.176 | 4 | 1 | 25 | 51.9 |
CC(C#C)S(=O)(=O)C1(C)OCC1=O | C#CC(C)S(=O)(=O)C1(C)OCC1=O | false | CCC(C)C(C)(C)C1(C)CCC1C | O=C1COC1 | 202.231 | 46.5788 | -0.2616 | 4 | 0 | 23 | 60.44 |
CCCNNS(=O)(=O)C(=O)C=NO | CCCNNS(=O)(=O)C(=O)C=NO | true | CCCCCC(C)(C)C(C)CCC | 209.227 | 45.6347 | -1.193 | 6 | 3 | 24 | 107.86 | |
NS(=O)(=O)C1OC2C=C(OC12)C=C | C=CC1=CC2OC(S(N)(=O)=O)C2O1 | false | CCC1CC2CC(C(C)(C)C)C2C1 | C1=CC2OCC2O1 | 203.219 | 44.9212 | -0.5315 | 4 | 1 | 22 | 78.62 |
N=C1CC2=C(N1)C=C(CCC=O)S2 | N=C1Cc2sc(CCC=O)cc2N1 | false | CCCCC1CC2CC(C)CC2C1 | N=C1Cc2sccc2N1 | 194.259 | 53.7574 | 1.82487 | 3 | 2 | 23 | 52.95 |
CC1=NC(=CS1(=O)=O)C1=COCO1 | CC1=NC(C2=COCO2)=CS1(=O)=O | false | CC1CC(C2CCCC2)CC1(C)C | O=S1(=O)C=NC(C2=COCO2)=C1 | 201.203 | 45.2318 | 0.5203 | 5 | 0 | 20 | 64.96 |
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