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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CS(=O)(=O)NNC1(CC1)C(N)CN | CS(=O)(=O)NNC1(C(N)CN)CC1 | false | CCC(C)C1(CCC(C)(C)C)CC1 | C1CC1 | 208.287 | 50.11 | -2.1412 | 5 | 4 | 29 | 110.24 |
ON=CC1=C(C#N)C(=C)NS1(=O)=O | C=C1NS(=O)(=O)C(C=NO)=C1C#N | false | CCCC1C(CC)C(C)CC1(C)C | C=C1C=CS(=O)(=O)N1 | 199.191 | 44.113 | -0.32922 | 5 | 2 | 18 | 102.55 |
CC1CC2CC1(OS2(=O)=O)C1CC1 | CC1CC2CC1(C1CC1)OS2(=O)=O | false | CC1CC2CC1(C1CC1)CC2(C)C | O=S1(=O)OC2(C3CC3)CCC1C2 | 202.275 | 47.6458 | 1.2937 | 3 | 0 | 27 | 43.37 |
COCCC1=CC(C#C)=C(CO)S1 | C#Cc1cc(CCOC)sc1CO | false | CCCCC1CC(CC)C(CC)C1 | c1ccsc1 | 196.271 | 53.7568 | 1.4106 | 3 | 1 | 25 | 29.46 |
CN1CCNCCN(C)S(=O)(=O)C1 | CN1CCNCCN(C)S(=O)(=O)C1 | true | CC1CCCCCC(C)C(C)(C)C1 | O=S1(=O)CNCCNCCN1 | 207.299 | 51.9165 | -1.2595 | 4 | 1 | 30 | 52.65 |
CC1C2CC3C1NS(=O)(=O)C23CO | CC1C2NS(=O)(=O)C3(CO)C1CC23 | false | CCC12C3CC1C(CC2(C)C)C3C | O=S1(=O)NC2CC3CC2C31 | 203.263 | 46.4213 | -0.6951 | 3 | 2 | 26 | 66.4 |
CC(O)C(C=O)(C1CO1)S(C)(=O)=O | CC(O)C(C=O)(C1CO1)S(C)(=O)=O | true | CCC(C(C)C)(C1CC1)C(C)(C)C | C1CO1 | 208.235 | 45.0596 | -1.2517 | 5 | 1 | 25 | 83.97 |
CC1NC(=S)N2C=NNCC2C1O | CC1NC(=S)N2C=NNCC2C1O | true | CC1CC(C)C2CCCCC2C1C | S=C1NCCC2CNN=CN12 | 200.267 | 53.3242 | -1.159 | 4 | 3 | 25 | 59.89 |
CC1=C(SC(=O)N1)C1=NN(O)C=C1 | Cc1[nH]c(=O)sc1-c1ccn(O)n1 | false | CC1CCC(C2CC(C)CC2C)C1 | O=c1[nH]cc(-c2cc[nH]n2)s1 | 197.219 | 48.0822 | 0.84562 | 5 | 2 | 20 | 70.91 |
C=CC1CNC(=S)N2C=NN=C2O1 | C=CC1CNC(=S)n2cnnc2O1 | false | CCC1CCC(C)C2CCCC2C1 | S=C1NCCOc2nncn21 | 196.235 | 50.6337 | -0.0523 | 5 | 1 | 21 | 51.97 |
CC1=CCN(CCC2=NN=CS2)C1 | CC1=CCN(CCc2nncs2)C1 | false | CC1CCC(CCC2CCCC2)C1 | C1=CCN(CCc2nncs2)C1 | 195.291 | 53.81 | 1.3425 | 4 | 0 | 26 | 29.02 |
CN1CC1C1=CNSC1=NCC=O | CN1CC1c1c[nH]sc1=NCC=O | false | CCCCC1CCCC1C1CC1C | N=c1s[nH]cc1C1CN1 | 197.263 | 50.5347 | 0.1623 | 4 | 1 | 24 | 48.23 |
C=C1CS(=O)(=O)NCC(=O)N2CC12 | C=C1CS(=O)(=O)NCC(=O)N2CC12 | true | CC1CCC(C)(C)CC(C)C2CC12 | C=C1CS(=O)(=O)NCC(=O)N2CC12 | 202.235 | 46.4305 | -1.3136 | 3 | 1 | 23 | 66.25 |
OC12COC(CC1C1=CN=CS1)C2 | OC12COC(CC1c1cncs1)C2 | false | CC12CCC(CC1C1CCCC1)C2 | c1ncc(C2CC3CC2CO3)s1 | 197.259 | 48.7788 | 1.1504 | 4 | 1 | 24 | 42.35 |
CCOC1C2C1S(=O)(=O)C(=O)C2C | CCOC1C2C(C)C(=O)S(=O)(=O)C12 | false | CCCC1C2C(C)C(C)C(C)(C)C12 | O=C1CC2CC2S1(=O)=O | 204.247 | 45.7828 | -0.019 | 4 | 0 | 25 | 60.44 |
CC1C2NC(C1C2O)C1=CN=NS1 | CC1C2NC(c3cnns3)C1C2O | false | CC1C2CC(C3CCCC3)C1C2C | c1nnsc1C1NC2CC1C2 | 197.263 | 48.2345 | 0.1778 | 5 | 2 | 24 | 58.04 |
CNS(=O)(=O)N(O)C1(CCN)CC1 | CNS(=O)(=O)N(O)C1(CCN)CC1 | true | CCCC1(C(C)C(C)(C)CC)CC1 | C1CC1 | 209.271 | 47.2414 | -0.9768 | 4 | 3 | 28 | 95.66 |
CC1N(C)C(=S)NC(C)=C1CCO | CC1=C(CCO)C(C)N(C)C(=S)N1 | false | CCCC1C(C)CC(C)C(C)C1C | S=C1NC=CCN1 | 200.307 | 57.3615 | 0.8512 | 2 | 2 | 29 | 35.5 |
CS(=O)(=O)CC1OCC=CCC1O | CS(=O)(=O)CC1OCC=CCC1O | true | CC1CCCCCC1CC(C)(C)C | C1=CCOCCC1 | 206.263 | 49.2146 | -0.263 | 4 | 1 | 27 | 63.6 |
CC1C=C(C2C=COC12)S(C)(=O)=O | CC1C=C(S(C)(=O)=O)C2C=COC12 | false | CC1CC(C(C)(C)C)C2CCCC12 | C1=CC2C=COC2C1 | 200.259 | 49.5938 | 1.0933 | 3 | 0 | 25 | 43.37 |
O=C1OC2C1CC1=C2S(=O)(=O)C=C1 | O=C1OC2C3=C(C=CS3(=O)=O)CC12 | false | CC1CC2C1CC1CCC(C)(C)C12 | O=C1OC2C3=C(C=CS3(=O)=O)CC12 | 198.199 | 43.0728 | 0.1279 | 4 | 0 | 19 | 60.44 |
CC1=CC(N)=C(S1)C1=C(C)C=NN1 | Cc1cc(N)c(-c2[nH]ncc2C)s1 | false | CC1CC(C)C(C2CCCC2C)C1 | c1csc(-c2ccn[nH]2)c1 | 193.275 | 55.7871 | 2.33724 | 3 | 2 | 24 | 54.7 |
CC12CC(=O)NN1C=NOS2(=O)=O | CC12CC(=O)NN1C=NOS2(=O)=O | true | CC1CC2CCCC(C)(C)C2(C)C1 | O=C1CC2N(C=NOS2(=O)=O)N1 | 205.195 | 41.5005 | -1.2572 | 6 | 1 | 20 | 88.07 |
NC(=O)N1C=NC2=CSC=C2N=C1 | NC(=O)N1C=Nc2cscc2N=C1 | false | CC(C)C1CCC2CCCC2CC1 | C1=Nc2cscc2N=CN1 | 194.219 | 52.0454 | 1.462 | 4 | 1 | 19 | 71.05 |
CC1C=C(C)C2=NSN=C2C11CC1 | CC1=CC(C)C2(CC2)c2nsnc21 | false | CC1CC(C)C2(CC2)C2CCCC12 | C1=Cc2nsnc2C2(C1)CC2 | 192.287 | 53.636 | 2.6227 | 3 | 0 | 25 | 25.78 |
CCN=CNC1=NC(=CS1)C#CC | CC#Cc1csc(NC=NCC)n1 | false | CCCCCC1CCC(CCC)C1 | c1cscn1 | 193.275 | 57.3217 | 1.9746 | 3 | 1 | 24 | 37.28 |
CC1=CNC2CC(CO)(C2)S1(=O)=O | CC1=CNC2CC(CO)(C2)S1(=O)=O | true | CCC12CC(CCC(C)C1(C)C)C2 | O=S1(=O)C=CNC2CC1C2 | 203.263 | 48.6513 | -0.2408 | 4 | 2 | 26 | 66.4 |
ON=C1CC(=O)CC2CNC(=S)N12 | O=C1CC(=NO)N2C(=S)NCC2C1 | false | CCC1CC(C)CC2CCC(C)C12 | N=C1CC(=O)CC2CNC(=S)N12 | 199.235 | 49.6902 | -0.3043 | 4 | 2 | 22 | 64.93 |
CC1=CC(NC1)C1=C(O)SC(N)=N1 | CC1=CC(c2nc(N)sc2O)NC1 | false | CC1CCC(C2CC(C)CC2C)C1 | C1=CC(c2cscn2)NC1 | 197.263 | 52.6919 | 1.0215 | 5 | 3 | 24 | 71.17 |
CON=CC1=C2C=CN=CC2=NS1 | CON=Cc1snc2cnccc12 | false | CCCCC1CCC2CCCCC12 | c1cc2csnc2cn1 | 193.231 | 52.018 | 1.6716 | 5 | 0 | 20 | 47.37 |
ON1CCNCC2=CC(Cl)=CN=C12 | ON1CCNCc2cc(Cl)cnc21 | false | CC1CCC2C(C)CCCCC2C1 | c1cnc2c(c1)CNCCN2 | 199.641 | 50.0862 | 1.0338 | 4 | 2 | 23 | 48.39 |
NN=COC=CC1=CSC(C=C)=C1 | C=Cc1cc(C=COC=NN)cs1 | false | CCCCCCC1CCC(CC)C1 | c1ccsc1 | 194.259 | 57.2084 | 2.2804 | 4 | 1 | 23 | 47.61 |
NC1C2C3CC3C1N2NS(N)(=O)=O | NC1C2C3CC3C1N2NS(N)(=O)=O | true | CC1C2C3CC3C1C2CC(C)(C)C | C1C2NC1C1CC21 | 204.255 | 45.2303 | -2.2757 | 4 | 3 | 25 | 101.45 |
CCC1(OC1C(=C)NC(N)=S)C=C | C=CC1(CC)OC1C(=C)NC(N)=S | false | CCC1(CC)CC1C(C)CC(C)C | C1CO1 | 198.291 | 57.1531 | 1.0669 | 2 | 2 | 27 | 50.58 |
C#CC1(CN(C1)C1=CN=NS1)C#C | C#CC1(C#C)CN(c2cnns2)C1 | false | CCC1(CC)CC(C2CCCC2)C1 | c1nnsc1N1CCC1 | 189.243 | 52.221 | 0.6109 | 4 | 0 | 20 | 29.02 |
OC1=CC(Cl)=C2NC(=O)C3CN3N12 | O=C1Nc2c(Cl)cc(O)n2N2CC12 | false | CC1CC2C(C)CC(C)C2C2CC12 | O=C1Nc2cccn2N2CC12 | 199.597 | 46.6085 | 0.1194 | 4 | 2 | 19 | 57.27 |
NC1=C(SC(=O)O1)C(=C)CNC=O | C=C(CNC=O)c1sc(=O)oc1N | false | CCCCC(C)C1CC(C)CC1C | O=c1occs1 | 200.219 | 50.3681 | 0.0427 | 5 | 2 | 21 | 85.33 |
CC=C1C(N=CN1O)C1=NC=NS1 | CC=C1C(c2ncns2)N=CN1O | false | CCC1C(C)CCC1C1CCCC1 | C=C1NC=NC1c1ncns1 | 196.235 | 48.5245 | 1.2161 | 6 | 1 | 21 | 61.61 |
NC1C2C3=CSC=C3NC12CCO | NC1C2c3cscc3NC12CCO | false | CCCC12CC3CCCC3C1C2C | c1scc2c1NC1CC21 | 196.275 | 53.0919 | 0.7193 | 4 | 3 | 25 | 58.28 |
COCS(=O)(=O)COC1(CC1)C#N | COCS(=O)(=O)COC1(C#N)CC1 | false | CCCC(C)(C)CCC1(CC)CC1 | C1CC1 | 205.235 | 44.3258 | 0.03538 | 5 | 0 | 24 | 76.39 |
CN(CCCC#CC#C)NC(N)=S | C#CC#CCCCN(C)NC(N)=S | false | CCCCCCCC(C)CC(C)C | 195.291 | 58.3941 | 0.0832 | 2 | 2 | 26 | 41.29 | |
C=CCC1COS(=O)(=O)C2CCN12 | C=CCC1COS(=O)(=O)C2CCN12 | true | CCCC1CCC(C)(C)C2CCC12 | O=S1(=O)OCCN2CCC21 | 203.263 | 48.5848 | 0.3229 | 4 | 0 | 26 | 46.61 |
CC12NC(C=C1)S(=O)(=O)OCC2=O | CC12C=CC(N1)S(=O)(=O)OCC2=O | false | CC1CCC(C)(C)C2CCC1(C)C2 | O=C1COS(=O)(=O)C2C=CC1N2 | 203.219 | 44.3475 | -0.8403 | 5 | 1 | 22 | 72.47 |
CC1=NSC(=C1)C1CCC(=O)CC1 | Cc1cc(C2CCC(=O)CC2)sn1 | false | CC1CCC(C2CCC(C)C2)CC1 | O=C1CCC(c2ccns2)CC1 | 195.287 | 53.067 | 2.67822 | 3 | 0 | 26 | 29.96 |
CON1C(C)C(N)(C2CC2)S1(=O)=O | CON1C(C)C(N)(C2CC2)S1(=O)=O | true | CCC1C(C)C(C)(C2CC2)C1(C)C | O=S1(=O)NCC1C1CC1 | 206.267 | 46.8722 | -0.3533 | 4 | 1 | 27 | 72.63 |
OC1CCC11C(CNS1(=O)=O)C=O | O=CC1CNS(=O)(=O)C12CCC2O | false | CCC1CCC(C)(C)C12CCC2C | O=S1(=O)NCCC12CCC2 | 205.235 | 44.4483 | -1.372 | 4 | 2 | 24 | 83.47 |
NC(=S)N(O)C=NC(=N)C#CC=C | C=CC#CC(=N)N=CN(O)C(N)=S | false | CCCCC(C)CCC(C)C(C)C | 196.235 | 54.6026 | 0.11617 | 3 | 3 | 21 | 85.7 | |
CC1CC=C(C)ON2SC=CC2=N1 | CC1=CCC(C)N=C2C=CSN2O1 | false | CC1CCC(C)CC2CCCC2C1 | C1=CON2SC=CC2=NCC1 | 196.275 | 54.926 | 2.49 | 4 | 0 | 25 | 24.83 |
CCC12CC1S(=O)(=O)N=C(NN)N2 | CCC12CC1S(=O)(=O)N=C(NN)N2 | true | CCC1CC(C)(C)C2CC2(CC)C1 | O=S1(=O)N=CNC2CC21 | 204.255 | 48.2406 | -1.3402 | 5 | 3 | 25 | 96.58 |
CC1CN(N)C(=S)NCC2(C)OC12 | CC1CN(N)C(=S)NCC2(C)OC12 | true | CC1CCC2(C)CC2C(C)CC1C | S=C1NCCC2OC2CN1 | 201.295 | 53.9361 | -0.1562 | 3 | 2 | 28 | 53.82 |
CC1C2OC(=O)C3=C(N)SC=C3C12 | CC1C2OC(=O)c3c(csc3N)C12 | false | CC1CCC2C1C(C)CC1C(C)C12 | O=C1OC2CC2c2cscc21 | 195.243 | 49.8399 | 1.6026 | 4 | 1 | 22 | 52.32 |
CCC(NC)(C=C)C(=C)S(O)(=O)=O | C=CC(CC)(NC)C(=C)S(=O)(=O)O | false | CCC(CC)(CC)C(C)C(C)(C)C | 205.279 | 52.9673 | 0.9421 | 3 | 2 | 28 | 66.4 | |
CC=C1C=CC2CC=CC2S1(=O)=O | CC=C1C=CC2CC=CC2S1(=O)=O | true | CCC1CCC2CCCC2C1(C)C | C=C1C=CC2CC=CC2S1(=O)=O | 196.271 | 52.8518 | 1.8195 | 2 | 0 | 25 | 34.14 |
CC(CC=NO)C#CC1=NSC=N1 | CC(C#Cc1ncsn1)CC=NO | false | CCCCC(C)CCC1CCCC1 | c1ncsn1 | 195.247 | 50.8465 | 1.3758 | 5 | 1 | 22 | 58.37 |
CCCCC(C)NC(=S)NC(C)=C | C=C(C)NC(=S)NC(C)CCCC | false | CCCCC(C)CC(C)CC(C)C | 200.351 | 62.6704 | 2.5628 | 1 | 2 | 33 | 24.06 | |
CN1C(=N)CNCS(=O)(=O)OC1=C | C=C1OS(=O)(=O)CNCC(=N)N1C | false | CC1CCCC(C)(C)CC(C)C1C | C=C1NC(=N)CNCS(=O)(=O)O1 | 205.239 | 47.5042 | -0.72623 | 5 | 2 | 24 | 82.49 |
ON1SC2=C(C3C4CC3C2O4)C1=O | O=c1c2c(sn1O)C1OC3CC1C23 | false | CC1CC2C3CC4CC3C4C2C1C | O=c1[nH]sc2c1C1C3CC1C2O3 | 197.215 | 44.2255 | 0.7041 | 5 | 1 | 20 | 51.46 |
N=C1N(SC=C1C=O)C1=CSC=N1 | N=c1c(C=O)csn1-c1cscn1 | false | CCC1CCC(C2CCCC2)C1C | N=c1ccsn1-c1cscn1 | 211.271 | 50.5602 | 1.28727 | 6 | 1 | 18 | 58.74 |
CCNN=CC1NC(=S)NCC1C | CCNN=CC1NC(=S)NCC1C | true | CCCCCC1CC(C)CCC1C | S=C1NCCCN1 | 200.311 | 58.8571 | 0.0641 | 3 | 3 | 29 | 48.45 |
NC1=CNC(=C1N)C1=CC(O)=CS1 | Nc1c[nH]c(-c2cc(O)cs2)c1N | false | CC1CCC(C2CCC(C)C2C)C1 | c1c[nH]c(-c2cccs2)c1 | 195.247 | 54.5953 | 1.6132 | 4 | 4 | 22 | 88.06 |
NCC=COC1=CSC(OC=C)=N1 | C=COc1nc(OC=CCN)cs1 | false | CCCCCC1CCC(CCC)C1 | c1cscn1 | 198.247 | 51.7614 | 1.5166 | 5 | 1 | 23 | 57.37 |
NC1C(=C)S(=O)(=O)N2CC12C1CO1 | C=C1C(N)C2(C3CO3)CN2S1(=O)=O | false | CC1C(C)C2(C3CC3)CC2C1(C)C | C=C1CC2(C3CO3)CN2S1(=O)=O | 202.235 | 45.2122 | -1.376 | 4 | 1 | 23 | 75.7 |
COC1=C2NC(=NC2=NS1)N1CC1 | COc1snc2nc(N3CC3)[nH]c12 | false | CCC1CCC2CC(C3CC3)CC12 | c1snc2nc(N3CC3)[nH]c12 | 196.235 | 50.5307 | 0.848 | 5 | 1 | 21 | 53.81 |
CC1=CC(N)CC=C(C1)NC(N)=S | CC1=CC(N)CC=C(NC(N)=S)C1 | false | CC(C)CC1CCC(C)CC(C)C1 | C1=CCCC=CC1 | 197.307 | 58.9705 | 0.7709 | 2 | 3 | 28 | 64.07 |
CC12OC(CC(=O)S1(=O)=O)C2C=C | C=CC1C2CC(=O)S(=O)(=O)C1(C)O2 | false | CCC1C2CC(C)C(C)(C)C1(C)C2 | O=C1CC2CC(O2)S1(=O)=O | 202.231 | 45.5088 | 0.2487 | 4 | 0 | 23 | 60.44 |
NCC1OCC1C1=NOS(=O)(=O)C1 | NCC1OCC1C1=NOS(=O)(=O)C1 | true | CCC1CCC1C1CCC(C)(C)C1 | O=S1(=O)CC(C2COC2)=NO1 | 206.223 | 44.5912 | -1.3239 | 6 | 1 | 23 | 90.98 |
ClC1=C2CC=CCC=NOC1=NO2 | Clc1c2noc1CC=CCC=NO2 | false | CC1C2CCCCCCCC1CC2 | C1=CCc2cc(no2)ON=CC1 | 198.609 | 48.094 | 2.195 | 4 | 0 | 20 | 47.62 |
C1C2CCOC22C1CC1=C2C=CS1 | c1cc2c(s1)CC1CC3CCOC231 | false | C1CC2CC3CC4CCCC43C2C1 | c1cc2c(s1)CC1CC3CCOC231 | 192.283 | 51.867 | 2.5559 | 2 | 0 | 25 | 9.23 |
CC1N=CN=C(C)N2CS(=O)(=O)C12 | CC1=NC=NC(C)C2N1CS2(=O)=O | false | CC1CCCC(C)C2C1CC2(C)C | O=S1(=O)CN2C=NC=NCC21 | 201.251 | 50.4768 | -0.1508 | 5 | 0 | 24 | 62.1 |
C1OC2=NC(CC3=NC=C1N3)=NS2 | c1nc2[nH]c1COc1nc(ns1)C2 | false | C1CC2CCC(C2)CC2CCC1C2 | c1nc2[nH]c1COc1nc(ns1)C2 | 194.219 | 45.6347 | 0.7444 | 5 | 1 | 19 | 63.69 |
NC1=C(SC(C(O)C=C)=C1N)C=C | C=Cc1sc(C(O)C=C)c(N)c1N | false | CCC(C)C1CC(CC)C(C)C1C | c1ccsc1 | 196.275 | 58.3916 | 1.7749 | 4 | 3 | 25 | 72.27 |
ON1C(=S)NC(C2CN2)C11CNC1 | ON1C(=S)NC(C2CN2)C12CNC2 | false | CC1CC(C2CC2)C2(CCC2)C1C | S=C1NC(C2CN2)C2(CNC2)N1 | 200.267 | 50.5386 | -1.7519 | 4 | 4 | 25 | 69.47 |
NC1=CC=NN2C1=CCONC2=S | NC1=CC=NN2C(=S)NOCC=C12 | false | CC1CCCC2C(C)CCCCC12 | S=C1NOCC=C2C=CC=NN12 | 196.235 | 52.3701 | -0.166 | 4 | 2 | 21 | 62.88 |
OC1=CC(=NS1)C1CC2OCC2O1 | Oc1cc(C2CC3OCC3O2)ns1 | false | CC1CCC(C2CC3CCC3C2)C1 | c1cc(C2CC3OCC3O2)ns1 | 199.231 | 45.7498 | 1.0775 | 5 | 1 | 22 | 51.58 |
CC12OS(=O)(=O)C1COC=C2CO | CC12OS(=O)(=O)C1COC=C2CO | true | CCC1CCCC2C(C)(C)CC12C | O=S1(=O)OC2C=COCC21 | 206.219 | 43.3186 | -0.6199 | 5 | 1 | 23 | 72.83 |
CC1(C)CC2(NCCC12)S(C)(=O)=O | CC1(C)CC2(S(C)(=O)=O)NCCC12 | false | CC1(C)CC2(C(C)(C)C)CCCC12 | C1CC2CCC2N1 | 203.307 | 52.0825 | 0.7667 | 3 | 1 | 30 | 46.17 |
CCS(=O)(=O)OC1=CC(C)OC=C1 | CCS(=O)(=O)OC1=CC(C)OC=C1 | true | CCC(C)(C)CC1CCCC(C)C1 | C1=CCOC=C1 | 204.247 | 48.3158 | 1.169 | 4 | 0 | 25 | 52.6 |
OCC1=CCC2C1NC1=C2N=CS1 | OCC1=CCC2c3ncsc3NC12 | false | CCC1CCC2C3CCCC3CC12 | C1=CC2Nc3scnc3C2C1 | 194.259 | 52.0515 | 1.3432 | 4 | 2 | 23 | 45.15 |
O=S1(=O)CCC2CNCC2(N1)C#C | C#CC12CNCC1CCS(=O)(=O)N2 | false | CCC12CCCC1CCC(C)(C)C2 | O=S1(=O)CCC2CNCC2N1 | 200.263 | 49.4632 | -1.0991 | 3 | 2 | 25 | 58.2 |
NC1(CC11CNC(=S)NC1=C)C#C | C#CC1(N)CC12CNC(=S)NC2=C | false | CCC1(C)CC12CCC(C)CC2C | C=C1NC(=S)NCC12CC2 | 193.275 | 55.6778 | -0.3014 | 2 | 3 | 24 | 50.08 |
CC1C2C(OS2(=O)=O)C2=NSC=C12 | CC1c2csnc2C2OS(=O)(=O)C12 | false | CC1C2CCCC2C2CC(C)(C)C12 | O=S1(=O)OC2c3nscc3CC21 | 217.271 | 47.0628 | 1.0299 | 5 | 0 | 20 | 56.26 |
CC1OC=C(CN)C2=C(O)SC=C12 | CC1OC=C(CN)c2c1csc2O | false | CCC1CCC(C)C2CCC(C)C12 | C1=Cc2cscc2CO1 | 197.259 | 52.5152 | 1.8445 | 4 | 2 | 24 | 55.48 |
CC12CN=CNN1S(=O)(=O)C1NC21 | CC12CN=CNN1S(=O)(=O)C1NC12 | false | CC1(C)C2CC2C2(C)CCCCC12 | O=S1(=O)C2NC2C2CN=CNN21 | 202.239 | 46.3702 | -1.7651 | 5 | 2 | 23 | 83.71 |
S=C1NC=C(C#N)N2C=NCCN12 | N#CC1=CNC(=S)N2CCN=CN12 | false | CCC1CCC(C)C2CCCCC12 | S=C1NC=CN2C=NCCN12 | 193.235 | 51.3337 | -0.19962 | 4 | 1 | 20 | 54.66 |
CN1CC2=C(OC(=C)C2)S(=O)(=O)C1 | C=C1CC2=C(O1)S(=O)(=O)CN(C)C2 | false | CC1CC2CC(C)CC(C)(C)C2C1 | C=C1CC2=C(O1)S(=O)(=O)CNC2 | 201.247 | 48.2848 | 0.4497 | 4 | 0 | 24 | 46.61 |
O=C1NN=C(NC2C3CC2C=C3)S1 | O=c1[nH]nc(NC2C3C=CC2C3)s1 | false | CC1CCC(CC2C3CCC2C3)C1 | O=c1[nH]nc(NC2C3C=CC2C3)s1 | 195.247 | 50.8824 | 0.8178 | 4 | 2 | 22 | 57.78 |
CCC1NCC2=CSC=C2NC1=N | CCC1NCc2cscc2NC1=N | false | CCC1CCC2CCCC2CC1C | N=C1CNCc2cscc2N1 | 195.291 | 56.5871 | 2.01907 | 3 | 3 | 26 | 47.91 |
CC=CC1=NC(C)=C(OCC#N)S1 | CC=Cc1nc(C)c(OCC#N)s1 | false | CCCCC1CC(CCC)CC1C | c1cscn1 | 194.259 | 52.667 | 2.387 | 4 | 0 | 23 | 45.91 |
CC1(C=O)C=CCS(=O)(=O)NN=C1 | CC1(C=O)C=CCS(=O)(=O)NN=C1 | true | CCC1(C)CCCC(C)(C)CCC1 | O=S1(=O)CC=CCC=NN1 | 202.235 | 48.7255 | -0.3334 | 4 | 1 | 23 | 75.6 |
CC(C)=C(C)C1=CCC2=C1SC=N2 | CC(C)=C(C)C1=CCc2ncsc21 | false | CC(C)C(C)C1CCC2CCCC21 | C1=Cc2scnc2C1 | 191.299 | 57.843 | 3.4389 | 2 | 0 | 26 | 12.89 |
CCOC1(OCC=C1)C1=CSN=N1 | CCOC1(c2csnn2)C=CCO1 | false | CCCC1(C2CCCC2)CCCC1 | C1=CC(c2csnn2)OC1 | 198.247 | 48.305 | 1.3138 | 5 | 0 | 23 | 44.24 |
CC=C(C)C1(C)CONC(=S)NN1 | CC=C(C)C1(C)CONC(=S)NN1 | true | CCC(C)C1(C)CCCC(C)CC1 | S=C1NNCCON1 | 201.295 | 55.7931 | 0.6252 | 3 | 3 | 28 | 45.32 |
CC12CC(OC1=C)OC1=NSN=C21 | C=C1OC2CC1(C)c1nsnc1O2 | false | CC1CC2CC3CCCC3C1(C)C2 | C=C1OC2CC1c1nsnc1O2 | 196.231 | 46.519 | 1.4483 | 5 | 0 | 21 | 44.24 |
CC1=C(NC2=CC(Cl)=CN2)NC=C1 | Cc1cc[nH]c1Nc1cc(Cl)c[nH]1 | false | CC1CCC(CC2CCCC2C)C1 | c1c[nH]c(Nc2ccc[nH]2)c1 | 195.653 | 54.6151 | 3.04822 | 1 | 3 | 23 | 43.61 |
CS(=O)(=O)C#CC(=C)C1=CN=NN1 | C=C(C#CS(C)(=O)=O)c1cnn[nH]1 | false | CC(CCC(C)(C)C)C1CCCC1 | c1c[nH]nn1 | 197.219 | 48.0365 | -0.1766 | 4 | 1 | 20 | 75.71 |
NC=C1CC(NC(=O)S1(=O)=O)C=O | NC=C1CC(C=O)NC(=O)S1(=O)=O | false | CCC1CC(C)C(C)(C)C(CC)C1 | C=C1CCNC(=O)S1(=O)=O | 204.207 | 44.1909 | -1.1179 | 5 | 2 | 21 | 106.33 |
NC(=S)NC12CC1CC1CNN=C21 | NC(=S)NC12CC1CC1CNN=C12 | false | CC(C)CC12CC1CC1CCCC12 | C1NN=C2C1CC1CC21 | 196.279 | 54.3038 | -0.4426 | 3 | 3 | 25 | 62.44 |
O=CCC#CC1ON=C2SNC=C12 | O=CCC#CC1ON=C2SNC=C21 | false | CCCCCC1CCC2CCCC12 | C1=C2CON=C2SN1 | 194.215 | 49.5747 | 0.4264 | 5 | 1 | 19 | 50.69 |
CC12OCC3=C(SN=N3)C1CC2O | CC12OCc3nnsc3C1CC2O | false | CC1CC2C3CCCC3CCC12C | C1OC2CCC2c2snnc21 | 198.247 | 46.4678 | 0.6752 | 5 | 1 | 23 | 55.24 |
CC=C(CC=O)C1=NC(=N)N(C)S1 | CC=C(CC=O)c1nc(=N)n(C)s1 | false | CCCC(CC)C1CC(C)C(C)C1 | N=c1ncs[nH]1 | 197.263 | 51.2717 | 0.95337 | 5 | 1 | 24 | 58.74 |
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