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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CNCC1(C)CN=C2SC(=O)SN12 | CNCC1(C)CN=C2SC(=O)SN21 | false | CCCC1(C)CCC2CC(C)CC21 | O=C1SC2=NCCN2S1 | 217.319 | 57.0507 | 1.1511 | 6 | 1 | 24 | 44.7 |
CC(O)C1NC2=CSC(CCN)=C12 | CC(O)C1Nc2csc(CCN)c21 | false | CCCC1CCC2CC(C(C)C)C12 | c1scc2c1CN2 | 198.291 | 55.1219 | 1.0967 | 4 | 3 | 27 | 58.28 |
CCC1(CC)NC(=S)NCC1=NO | CCC1(CC)NC(=S)NCC1=NO | true | CCC1CCC(C)CC1(CC)CC | N=C1CNC(=S)NC1 | 201.295 | 56.2709 | 0.8531 | 3 | 3 | 28 | 56.65 |
OC1CN(CCON=C)CS1(=O)=O | C=NOCCN1CC(O)S(=O)(=O)C1 | false | CCCCCC1CC(C)C(C)(C)C1 | O=S1(=O)CCNC1 | 208.239 | 46.8676 | -1.3751 | 6 | 1 | 25 | 79.2 |
CCC1NC(CC2=C1SN=C2)C=C | C=CC1Cc2cnsc2C(CC)N1 | false | CCC1CC(CC)C2CCCC2C1 | c1nsc2c1CCNC2 | 194.303 | 55.9707 | 2.2945 | 3 | 1 | 27 | 24.92 |
CN1C=C(C)C(=C)N(C=NN)C1=S | C=C1C(C)=CN(C)C(=S)N1C=NN | false | CCCC1C(C)C(C)CC(C)C1C | C=C1C=CNC(=S)N1 | 196.279 | 57.7764 | 0.8382 | 3 | 1 | 25 | 44.86 |
CN(C)C1=NNC2CS(=O)(=O)C12C | CN(C)C1=NNC2CS(=O)(=O)C12C | true | CC(C)C1CCC2CC(C)(C)C21C | O=S1(=O)CC2NN=CC21 | 203.267 | 50.2375 | -0.9796 | 5 | 1 | 26 | 61.77 |
C#CC1C2CN=C3C=CSN3NC12 | C#CC1C2CN=C3C=CSN3NC12 | true | CCC1C2CCC3CCCC3CC12 | C1=CC2=NCC3CC3NN2S1 | 191.259 | 53.6087 | 0.6284 | 4 | 1 | 22 | 27.63 |
NN=CC1CC(C1)(C#C)S(O)(=O)=O | C#CC1(S(=O)(=O)O)CC(C=NN)C1 | false | CCCC1CC(CC)(C(C)(C)C)C1 | C1CCC1 | 202.235 | 48.516 | -0.3993 | 4 | 2 | 23 | 92.75 |
NC1=C(C=O)N=C(CCNN=C)S1 | C=NNCCc1nc(C=O)c(N)s1 | false | CCCCCC1CC(C)C(CC)C1 | c1cscn1 | 198.251 | 53.1696 | 0.2855 | 6 | 2 | 23 | 80.37 |
CC#CS(=O)(=O)NN=C(C)N=CN | CC#CS(=O)(=O)NN=C(C)N=CN | true | CCCC(C)CCC(C)(C)CCC | 202.239 | 51.2939 | -0.793 | 3 | 2 | 23 | 96.91 | |
OCC=CC1=C(SC(C=O)=C1)C#C | C#Cc1sc(C=O)cc1C=CCO | false | CCCCC1CC(CC)CC1CC | c1ccsc1 | 192.239 | 53.7613 | 1.5474 | 3 | 1 | 21 | 37.3 |
CCC12CC1N(O)S(=O)(=O)C1CN21 | CCC12CC1N(O)S(=O)(=O)C1CN12 | false | CCC12CC1C(C)C(C)(C)C1CC12 | O=S1(=O)NC2CC2N2CC21 | 204.251 | 44.4663 | -0.4162 | 4 | 1 | 25 | 60.62 |
NC1=C2N(CC#N)C(=O)SC2=CO1 | N#CCn1c(=O)sc2coc(N)c21 | false | CCCC1C(C)CC2CCC(C)C21 | O=c1[nH]c2cocc2s1 | 195.203 | 48.3764 | 0.76178 | 6 | 1 | 18 | 84.95 |
CC1ONC(=S)NC=CC2(O)CC12 | CC1ONC(=S)NC=CC2(O)CC12 | true | CC1CCCC2(C)CC2C(C)CC1 | S=C1NC=CC2CC2CON1 | 200.263 | 51.6132 | 0.0489 | 3 | 3 | 25 | 53.52 |
NC(=N)N1CC2=C(Cl)C(=O)NC=C12 | N=C(N)N1Cc2c1c[nH]c(=O)c2Cl | false | CC(C)C1CC2C(C)C(C)CCC12 | O=c1cc2c(c[nH]1)NC2 | 198.613 | 50.1698 | 0.24177 | 2 | 3 | 20 | 85.97 |
CC(=C)C1=CC(O)=C(CO)C(Cl)=C1 | C=C(C)c1cc(O)c(CO)c(Cl)c1 | false | CCC1C(C)CC(C(C)C)CC1C | c1ccccc1 | 198.649 | 53.7476 | 2.571 | 2 | 2 | 24 | 40.46 |
C=CC=C1NC(=N)C2C1NS2(=O)=O | C=CC=C1NC(=N)C2C1NS2(=O)=O | true | CCCC1CC(C)C2C1CC2(C)C | C=C1NC(=N)C2C1NS2(=O)=O | 199.235 | 48.7739 | -0.69303 | 3 | 3 | 22 | 82.05 |
N=CNS(=O)(=O)OCCCCC#N | N#CCCCCOS(=O)(=O)NC=N | false | CCCCCCCC(C)(C)CCC | 205.239 | 46.2552 | 0.13835 | 5 | 2 | 24 | 103.04 | |
NC1CCCC2=NNC(=S)NOC12 | NC1CCCC2=NNC(=S)NOC21 | false | CC1CCC2CCCC(C)C2CC1 | S=C1NN=C2CCCCC2ON1 | 200.267 | 53.0038 | -0.3685 | 4 | 3 | 25 | 71.67 |
CN(O)C=NCCNS(=O)(=O)C=O | CN(O)C=NCCNS(=O)(=O)C=O | true | CCC(C)(C)CCCCCC(C)C | 209.227 | 46.5815 | -1.5547 | 5 | 2 | 24 | 99.07 | |
ON=CCN1C=NC=C1S(O)(=O)=O | O=S(=O)(O)c1cncn1CC=NO | false | CCCCC1CCCC1C(C)(C)C | c1c[nH]cn1 | 205.195 | 42.3201 | -0.4102 | 6 | 2 | 20 | 104.78 |
CC(NC1=C(O)C(Cl)=CN1)=CC=O | CC(=CC=O)Nc1[nH]cc(Cl)c1O | false | CCCC(C)CC1CCC(C)C1C | c1cc[nH]c1 | 200.625 | 50.9112 | 1.8883 | 3 | 3 | 22 | 65.12 |
CNC1(C)COC2=C1N(O)C(=N)S2 | CNC1(C)COc2sc(=N)n(O)c21 | false | CCC1(C)CCC2CC(C)C(C)C21 | N=c1[nH]c2c(s1)OCC2 | 201.251 | 47.2549 | 0.09337 | 6 | 3 | 24 | 70.27 |
C=CC1C2CC2NS(=O)(=O)CC1=O | C=CC1C(=O)CS(=O)(=O)NC2CC21 | false | CCC1C(C)CC(C)(C)CC2CC21 | O=C1CC2CC2NS(=O)(=O)C1 | 201.247 | 47.5115 | -0.3208 | 3 | 1 | 24 | 63.24 |
ON1C(=N)SC2=C1COCOC2=C | C=C1OCOCc2c1sc(=N)n2O | false | CC1CC2C(C)CCCCC2C1C | C=C1OCOCc2[nH]c(=N)sc21 | 200.219 | 45.1232 | 0.74137 | 6 | 2 | 21 | 67.47 |
CC(=C)C1=C(NCC#C)C(=N)SN1 | C#CCNc1c(C(=C)C)[nH]sc1=N | false | CCCCC1C(C)CCC1C(C)C | N=c1cc[nH]s1 | 193.275 | 56.5551 | 1.63387 | 3 | 3 | 24 | 51.67 |
N=C1NC(=O)N=CN1C1=CC=CS1 | N=c1[nH]c(=O)ncn1-c1cccs1 | false | CC1CCC(C2CCCC2)C(C)C1 | N=c1[nH]c(=O)ncn1-c1cccs1 | 194.219 | 47.9164 | 0.10157 | 5 | 2 | 19 | 74.53 |
CC(C1CC1N)C1=CN(O)SC1=O | CC(c1cn(O)sc1=O)C1CC1N | false | CC1CC(C)C(C(C)C2CC2C)C1 | O=c1s[nH]cc1CC1CC1 | 200.263 | 50.2609 | 0.5978 | 5 | 2 | 25 | 68.25 |
CC1CC11CS(=O)(=O)CC11CC1O | CC1CC12CS(=O)(=O)CC21CC1O | false | CC1CC12CC(C)(C)CC21CC1C | O=S1(=O)CC2(CC2)C2(CC2)C1 | 202.275 | 47.9246 | 0.192 | 3 | 1 | 27 | 54.37 |
OC1(C=CNC(=S)NC1C#C)C#N | C#CC1NC(=S)NC=CC1(O)C#N | false | CCC1CC(C)CCCC1(C)CC | S=C1NC=CCCN1 | 193.231 | 51.1932 | -0.76572 | 3 | 3 | 20 | 68.08 |
NCCON1NC2=C(SC=C2)C1=N | N=c1c2sccc2[nH]n1OCCN | false | CCCCC1CC2CCCC2C1C | N=c1[nH][nH]c2ccsc12 | 198.251 | 50.5218 | -0.10233 | 5 | 3 | 23 | 79.82 |
CC1N2CC(C2)C2=C1NC(N)=C2Cl | CC1c2[nH]c(N)c(Cl)c2C2CN1C2 | false | CC1CC2C(C)C3CC(C3)C2C1C | c1cc2c([nH]1)CN1CC2C1 | 197.669 | 52.9441 | 1.7241 | 2 | 2 | 25 | 45.05 |
ON1CC2=C(NC=N)SC=C2C1=O | N=CNc1scc2c1CN(O)C2=O | false | CCCC1CCC2C(C)C(C)CC12 | O=C1NCc2cscc21 | 197.219 | 48.3854 | 1.11207 | 4 | 3 | 20 | 76.42 |
CCN1OC2CC2(N)S(=O)(=O)N=C1 | CCN1C=NS(=O)(=O)C2(N)CC2O1 | false | CCC1CCC(C)(C)C2(C)CC2C1 | O=S1(=O)N=CNOC2CC21 | 205.239 | 46.2002 | -0.9611 | 5 | 1 | 24 | 84.99 |
OC1=C2SC=NN2C2=C1C=NOC2 | Oc1c2c(n3ncsc13)CON=C2 | false | CC1C2CCCCC2C2CCCC12 | C1=NOCc2c1cc1scnn21 | 195.203 | 47.1168 | 0.9655 | 6 | 1 | 18 | 59.12 |
NC1=C(C=O)C2=C(CC1)NSC2=N | N=c1s[nH]c2c1C(C=O)=C(N)CC2 | false | CCC1C(C)CCC2CCC(C)C21 | N=c1s[nH]c2c1C=CCC2 | 195.247 | 50.0168 | 0.37057 | 4 | 3 | 22 | 82.73 |
NC1=CC2=C(S1)C(O)C(=C)C=CO2 | C=C1C=COc2cc(N)sc2C1O | false | CC1CC2CCCC(C)C(C)C2C1 | C=C1C=COc2ccsc2C1 | 195.243 | 52.5992 | 1.826 | 4 | 2 | 22 | 55.48 |
CN(C=C)C(=S)N(C=N)N1CCC1 | C=CN(C)C(=S)N(C=N)N1CCC1 | false | CCC(C)C(C)C(CC)C1CCC1 | C1CNC1 | 198.295 | 57.3707 | 0.87637 | 3 | 1 | 27 | 33.57 |
CN(C(N)=S)S(=O)(=O)C1OCC=C1 | CN(C(N)=S)S(=O)(=O)C1C=CCO1 | false | CC(C)C(C)C(C)(C)C1CCCC1 | C1=CCOC1 | 222.291 | 52.3482 | -0.5959 | 4 | 1 | 23 | 72.63 |
COC1C(N)CC1C1=CSC(O)=C1 | COC1C(N)CC1c1csc(O)c1 | false | CCC1C(C)CC1C1CCC(C)C1 | c1cc(C2CCC2)cs1 | 199.275 | 52.1142 | 1.2833 | 4 | 2 | 26 | 55.48 |
CCOC1C=CC2=C1S(=O)(=O)CC2 | CCOC1C=CC2=C1S(=O)(=O)CC2 | true | CCCC1CCC2CCC(C)(C)C12 | O=S1(=O)CCC2=C1CC=C2 | 200.259 | 49.9838 | 1.0339 | 3 | 0 | 25 | 43.37 |
NCC1CN2C(=S)NC(=O)C2=CO1 | NCC1CN2C(=S)NC(=O)C2=CO1 | true | CCC1CCC2C(C)CC(C)C2C1 | O=C1NC(=S)N2CCOC=C12 | 199.235 | 49.4571 | -1.098 | 4 | 2 | 22 | 67.59 |
COC1CC1N(C)C1=NC(=N)NS1 | COC1CC1N(C)c1nc(=N)[nH]s1 | false | CCC1CC1C(C)C1CCC(C)C1 | N=c1nc(NC2CC2)s[nH]1 | 200.267 | 49.9244 | 0.17417 | 5 | 2 | 25 | 65 |
CC(=O)NS(=O)(=O)C=C(CN)CN | CC(=O)NS(=O)(=O)C=C(CN)CN | true | CCC(CC)CC(C)(C)CC(C)C | 207.255 | 48.9283 | -1.7464 | 5 | 3 | 26 | 115.28 | |
CC1C(C)C1C1=CSC(N1)=NC=O | CC1C(C)C1c1csc(=NC=O)[nH]1 | false | CCCC1CCC(C2C(C)C2C)C1 | N=c1[nH]c(C2CC2)cs1 | 196.275 | 51.3657 | 1.5027 | 2 | 1 | 25 | 45.22 |
NC(=S)NCC1CC(OCO1)C=C | C=CC1CC(CNC(N)=S)OCO1 | false | CCC1CCCC(CCC(C)C)C1 | C1COCOC1 | 202.279 | 54.2151 | 0.1372 | 3 | 2 | 27 | 56.51 |
NC1=C2C=CSN2C=C1C#CC#C | C#CC#Cc1cn2sccc2c1N | false | CCCCC1CC2CCCC2C1C | c1cc2ccsn2c1 | 186.239 | 55.3974 | 1.5677 | 3 | 1 | 19 | 30.43 |
OC1=C(Cl)C(=NN1N=CC#N)C#C | C#Cc1nn(N=CC#N)c(O)c1Cl | false | CCCCC1CC(CC)C(C)C1C | c1cn[nH]c1 | 194.581 | 46.3398 | 0.58088 | 5 | 1 | 16 | 74.2 |
CC1C(C=NNC1=O)C1=NC=CS1 | CC1C(=O)NN=CC1c1nccs1 | false | CC1CCCC(C2CCCC2)C1C | O=C1CC(c2nccs2)C=NN1 | 195.247 | 50.6537 | 0.9784 | 4 | 1 | 22 | 54.35 |
OS(=O)(=O)C1=CC2C3CN2C1C=C3 | O=S(=O)(O)C1=CC2C3C=CC1N2C3 | false | CC(C)(C)C1CC2C3CCC1C2C3 | C1=CC2C=CC3C1CN23 | 199.231 | 46.5436 | 0.0105 | 3 | 1 | 22 | 57.61 |
CC(C#N)C1NC2=C(C=CS2)C1=C | C=C1c2ccsc2NC1C(C)C#N | false | CCC(C)C1CC2CCCC2C1C | C=C1CNc2sccc21 | 190.271 | 55.5407 | 2.71508 | 3 | 1 | 23 | 35.82 |
CC(N)(C(O)=O)C1(N)CNS1(=O)=O | CC(N)(C(=O)O)C1(N)CNS1(=O)=O | false | CC(C)C(C)(C)C1(C)CCC1(C)C | O=S1(=O)CCN1 | 209.227 | 44.0691 | -2.6236 | 5 | 4 | 24 | 135.51 |
CC(CCN)C1CN=C2SN=CN12 | CC(CCN)C1CN=C2SN=CN21 | false | CCCC(C)C1CCC2CCCC21 | C1=NSC2=NCCN12 | 198.295 | 56.8474 | 0.7016 | 5 | 1 | 27 | 53.98 |
C=C(C1CCNN=C1)C1=CN=CS1 | C=C(c1cncs1)C1C=NNCC1 | false | CC(C1CCCCC1)C1CCCC1 | C=C(c1cncs1)C1C=NNCC1 | 193.275 | 55.7497 | 1.7516 | 4 | 1 | 24 | 37.28 |
CC1C2CC2(C)N2C1C2S(C)(=O)=O | CC1C2C(S(C)(=O)=O)N2C2(C)CC12 | false | CC1C2C(C(C)(C)C)C2C2(C)CC12 | C1C2CC2N2CC12 | 201.291 | 49.9348 | 0.4696 | 3 | 0 | 28 | 37.15 |
CN=CNS(=O)(=O)CC(C)C=NO | CN=CNS(=O)(=O)CC(C)C=NO | true | CCCCC(C)(C)CC(C)CCC | 207.255 | 50.781 | -0.34 | 5 | 2 | 26 | 91.12 | |
OS(=O)(=O)C12OC3C4CC(C14)C3=C2 | O=S(=O)(O)C12C=C3C4CC(C3O1)C42 | false | CC(C)(C)C12CC3C(C1)C1CC3C12 | C1=C2C3CC4C2OC1C34 | 200.215 | 42.3226 | 0.1752 | 3 | 1 | 21 | 63.6 |
C=C1CCOC2CNS(=O)(=O)OC12 | C=C1CCOC2CNS(=O)(=O)OC12 | true | CC1CCCC2CCC(C)(C)CC12 | C=C1CCOC2CNS(=O)(=O)OC12 | 205.235 | 45.2925 | -0.4353 | 4 | 1 | 24 | 64.63 |
COC1C(N)CC11C=NOS1(=O)=O | COC1C(N)CC12C=NOS2(=O)=O | false | CCC1C(C)CC12CCCC2(C)C | O=S1(=O)ON=CC12CCC2 | 206.223 | 44.6172 | -1.183 | 6 | 1 | 23 | 90.98 |
O=S1(=O)CNN(C=NC=N1)C1CC1 | O=S1(=O)CNN(C2CC2)C=NC=N1 | false | CC1(C)CCCCC(C2CC2)CC1 | O=S1(=O)CNN(C2CC2)C=NC=N1 | 202.239 | 48.7675 | -0.6871 | 5 | 1 | 23 | 74.13 |
NC12C=NNS(=O)(=O)C3C1CCC23 | NC12C=NNS(=O)(=O)C3C1CCC32 | false | CC1(C)CCCC2(C)C3CCC2C31 | O=S1(=O)NN=CC2C3CCC2C31 | 201.251 | 47.4679 | -0.9889 | 4 | 2 | 24 | 84.55 |
CC=C1N(C=N)C=CC2=C1C=NS2 | CC=C1c2cnsc2C=CN1C=N | false | CCC1CCC2CCCC2C1CC | C=C1NC=Cc2sncc21 | 191.259 | 55.4217 | 2.39727 | 3 | 1 | 22 | 39.98 |
O=S1(=O)C2CC1C1(CCC2C1)C#C | C#CC12CCC(C1)C1CC2S1(=O)=O | false | CCC12CCC(C1)C1CC2C1(C)C | O=S1(=O)C2CC1C1CCC2C1 | 196.271 | 49.7198 | 0.9754 | 2 | 0 | 25 | 34.14 |
OS(=O)(=O)C(ON1C=NN=C1)C#C | C#CC(On1cnnc1)S(=O)(=O)O | false | CCC(CC1CCCC1)C(C)(C)C | c1nnc[nH]1 | 203.179 | 40.7716 | -1.4462 | 6 | 1 | 18 | 94.31 |
NS(=O)(=O)CC1(CCC1C#N)C=O | N#CC1CCC1(C=O)CS(N)(=O)=O | false | CCC1CCC1(CC)CC(C)(C)C | C1CCC1 | 202.235 | 44.8082 | -0.60622 | 4 | 1 | 23 | 101.02 |
CCN(C)NC(=S)N(C)C1CC1O | CCN(C)NC(=S)N(C)C1CC1O | true | CCC(C)CC(C)C(C)C1CC1C | C1CC1 | 203.311 | 56.2125 | -0.2074 | 3 | 2 | 30 | 38.74 |
O=C1OCC=CCC2CC2S1(=O)=O | O=C1OCC=CCC2CC2S1(=O)=O | true | CC1CCCCCC2CC2C1(C)C | O=C1OCC=CCC2CC2S1(=O)=O | 202.231 | 45.9198 | 0.8862 | 4 | 0 | 23 | 60.44 |
CC1(O)C2CC(NS(=O)(=O)C2)C1=O | CC1(O)C(=O)C2CC1CS(=O)(=O)N2 | false | CC1C2CC(CC(C)(C)C2)C1(C)C | O=C1CC2CC1NS(=O)(=O)C2 | 205.235 | 44.4483 | -1.372 | 4 | 2 | 24 | 83.47 |
OC1CN2CC1NCC1=C2C=CS1 | OC1CN2CC1NCc1sccc12 | false | CC1CC2CC1CCC1CCCC12 | c1cc2c(s1)CNC1CCN2C1 | 196.275 | 53.1665 | 0.4008 | 4 | 2 | 25 | 35.5 |
OC1C=NOC1CNC(=S)N1CC1 | OC1C=NOC1CNC(=S)N1CC1 | true | CC1CCCC1CCC(C)C1CC1 | S=C(NCC1CC=NO1)N1CC1 | 201.251 | 51.5455 | -1.078 | 4 | 2 | 24 | 56.86 |
C1OC2CC1C1=C2SC2=C1NC=N2 | c1nc2sc3c(c2[nH]1)C1COC3C1 | false | C1CC2CC3C4CCC(C4)C3C2C1 | c1nc2sc3c(c2[nH]1)C1COC3C1 | 192.243 | 50.0217 | 2.183 | 3 | 1 | 21 | 37.91 |
CN(C)CCC1=C(Cl)C=CN=C1N | CN(C)CCc1c(Cl)ccnc1N | false | CC(C)CCC1C(C)CCCC1C | c1ccncc1 | 199.685 | 55.9174 | 1.4213 | 3 | 1 | 27 | 42.15 |
N=CNNC(=S)NC1CCOC=C1 | N=CNNC(=S)NC1C=COCC1 | false | CCCCC(C)CC1CCCCC1 | C1=COCCC1 | 200.267 | 54.2858 | -0.13523 | 3 | 4 | 25 | 69.17 |
NC(=N)C1C2CC(C(=O)O2)S1(=O)=O | N=C(N)C1C2CC(C(=O)O2)S1(=O)=O | false | CC(C)C1C2CC(C)C(C2)C1(C)C | O=C1OC2CC1S(=O)(=O)C2 | 204.207 | 42.9069 | -1.59653 | 5 | 2 | 21 | 110.31 |
CCN(CCC#C)C1=CSC(N)=C1 | C#CCCN(CC)c1csc(N)c1 | false | CCCCC(CC)C1CCC(C)C1 | c1ccsc1 | 194.303 | 60.0684 | 2.1799 | 3 | 1 | 27 | 29.26 |
CC1(CC1C(=C)C1=CN=NS1)C#C | C#CC1(C)CC1C(=C)c1cnns1 | false | CCC1(C)CC1C(C)C1CCCC1 | C=C(c1cnns1)C1CC1 | 190.271 | 53.99 | 2.2107 | 3 | 0 | 23 | 25.78 |
COC1=CC=C(S1)C(C)(C)NN=C | C=NNC(C)(C)c1ccc(OC)s1 | false | CCCC(C)(C)C1CCC(CC)C1 | c1ccsc1 | 198.291 | 56.5817 | 2.197 | 4 | 1 | 27 | 33.62 |
CC=C(C)S(=O)(=O)CC1(C)CC1O | CC=C(C)S(=O)(=O)CC1(C)CC1O | true | CCC(C)C(C)(C)CC1(C)CC1C | C1CC1 | 204.291 | 51.9486 | 1.0958 | 3 | 1 | 29 | 54.37 |
COCC1=NSN=C1C(=O)C=CC | CC=CC(=O)c1nsnc1COC | false | CCCC(C)C1CCCC1CCC | c1cnsn1 | 198.247 | 49.7665 | 1.4433 | 5 | 0 | 23 | 52.08 |
OC(C#C)C1CCNCCS1(=O)=O | C#CC(O)C1CCNCCS1(=O)=O | false | CCC(C)C1CCCCCC1(C)C | O=S1(=O)CCCNCC1 | 203.263 | 49.9013 | -1.2428 | 4 | 2 | 26 | 66.4 |
CC=CC(C(C)O)N1CCS1(=O)=O | CC=CC(C(C)O)N1CCS1(=O)=O | true | CCCC(C(C)C)C1CCC1(C)C | O=S1(=O)CCN1 | 205.279 | 50.7756 | -0.0427 | 3 | 1 | 28 | 57.61 |
CNC(=S)NC=NC1=CCC(=C)O1 | C=C1CC=C(N=CNC(=S)NC)O1 | false | CCC(C)CCCC1CCC(C)C1 | C=C1CC=CO1 | 197.263 | 56.2104 | 0.884 | 3 | 2 | 24 | 45.65 |
CC1=CC(=NN1C1=NN=CS1)C#N | Cc1cc(C#N)nn1-c1nncs1 | false | CCC1CC(C)C(C2CCCC2)C1 | c1cnn(-c2nncs2)c1 | 191.219 | 46.483 | 0.9039 | 6 | 0 | 18 | 67.39 |
CNC1=C(SC=C1)C(ON=C)C#C | C#CC(ON=C)c1sccc1NC | false | CCCC(CC)C1CCCC1CC | c1ccsc1 | 194.259 | 56.0737 | 2.0963 | 4 | 1 | 23 | 33.62 |
C1CC(=CC#CC2=CSC=C2)C=C1 | C(#Cc1ccsc1)C=C1C=CCC1 | false | C1CCC(CCCC2CCCC2)C1 | C(#Cc1ccsc1)C=C1C=CCC1 | 186.279 | 57.654 | 3.376 | 1 | 0 | 23 | 0 |
CNC1=C(C=CS1)N=CN1CC1C | CNc1sccc1N=CN1CC1C | false | CCC1CCCC1CCC1CC1C | C(=Nc1ccsc1)N1CC1 | 195.291 | 58.1857 | 2.1537 | 3 | 1 | 26 | 27.4 |
NC1=NC2=C(S1)C(O)=CN2C1CC1 | Nc1nc2c(s1)c(O)cn2C1CC1 | false | CC1CC2C(C)CC(C3CC3)C2C1 | c1nc2c(ccn2C2CC2)s1 | 195.247 | 51.9582 | 1.7205 | 5 | 2 | 22 | 64.07 |
OC(=O)COCCCC1=CC=NS1 | O=C(O)COCCCc1ccns1 | false | CC(C)CCCCCC1CCCC1 | c1cnsc1 | 201.247 | 48.8898 | 1.1769 | 4 | 1 | 24 | 59.42 |
C=CCNCC1=NC2=NSN=C2O1 | C=CCNCc1nc2nsnc2o1 | false | CCCCCC1CC2CCCC2C1 | c1nc2nsnc2o1 | 196.235 | 49.3797 | 0.9549 | 6 | 1 | 21 | 63.84 |
CNS(=O)(=O)C1=C(OC)C=CN1N | CNS(=O)(=O)c1c(OC)ccn1N | false | CCC1CCC(C)C1C(C)(C)CC | c1cc[nH]c1 | 205.239 | 47.3799 | -0.8814 | 5 | 2 | 24 | 86.35 |
OC1=COC(=C1)C1=C2NCC2=NS1 | Oc1coc(-c2snc3c2NC3)c1 | false | CC1CCC(C2CCC3CCC32)C1 | c1coc(-c2snc3c2NC3)c1 | 194.215 | 48.8075 | 2.0342 | 5 | 2 | 19 | 58.29 |
NCC(=C)N1C=CSC1=NNC=O | C=C(CN)n1ccsc1=NNC=O | false | CCCCC1CCCC1C(C)CC | N=c1[nH]ccs1 | 198.251 | 51.4561 | -0.4593 | 5 | 2 | 23 | 72.41 |
CN1CC1C1=NC2=C(O1)C=C(O)S2 | CN1CC1c1nc2sc(O)cc2o1 | false | CC1CC2CC(C3CC3C)CC2C1 | c1cc2oc(C3CN3)nc2s1 | 196.231 | 48.9218 | 1.5814 | 5 | 1 | 21 | 49.27 |
CNC(C)C1=CSC2=C1C=NN2O | CNC(C)c1csc2c1cnn2O | false | CCC(C)C1CCC2C(C)CCC12 | c1cc2cn[nH]c2s1 | 197.263 | 52.2692 | 1.6155 | 5 | 2 | 24 | 50.08 |
CC1=C(C#N)C(=NN=C)N(S1)N=C | C=NN=c1c(C#N)c(C)sn1N=C | false | CCCC1C(CC)CC(C)C1CC | N=c1ccs[nH]1 | 193.235 | 51.82 | 0.7097 | 6 | 0 | 20 | 65.8 |
CC1=C(C(CO)=NO1)C1=CSN=C1 | Cc1onc(CO)c1-c1cnsc1 | false | CCC1CCC(C)C1C1CCCC1 | c1nocc1-c1cnsc1 | 196.231 | 48.2708 | 1.59882 | 5 | 1 | 21 | 59.15 |
CN=C1N=C(SN1C=O)C(O)C=C | C=CC(O)c1nc(=NC)n(C=O)s1 | false | CCC(C)C1CC(CC)C(CC)C1 | N=c1ncs[nH]1 | 199.235 | 48.8963 | -0.2672 | 6 | 1 | 22 | 67.48 |
CCC(=CCN1CCC1)S(N)(=O)=O | CCC(=CCN1CCC1)S(N)(=O)=O | true | CCC(CCC1CCC1)C(C)(C)C | C1CNC1 | 204.295 | 52.5382 | 0.2745 | 3 | 1 | 29 | 63.4 |
CS(=O)(=O)C=C(N)C12CC1NCC2 | CS(=O)(=O)C=C(N)C12CCNC1C2 | false | CC(CC(C)(C)C)C12CCCC1C2 | C1CC2CC2N1 | 202.279 | 50.5719 | -0.4169 | 4 | 2 | 27 | 72.19 |
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