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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC(C)N1C2C(COC2=C)NC1=S | C=C1OCC2NC(=S)N(C(C)C)C12 | false | CC(C)C1C(C)CC2CCC(C)C21 | C=C1OCC2NC(=S)NC12 | 198.291 | 55.3767 | 0.866 | 2 | 1 | 27 | 24.5 |
CCC1=NOC(=O)C(COC)=C1Cl | CCc1noc(=O)c(COC)c1Cl | false | CCCC1C(C)CCC(CC)C1C | O=c1cccno1 | 203.625 | 47.874 | 1.397 | 4 | 0 | 23 | 52.33 |
NC1=CC2=C(S1)C1NC1C1COC21 | Nc1cc2c(s1)C1NC1C1COC21 | false | CC1CC2C3CCC3C3CC3C2C1 | c1cc2c(s1)C1NC1C1COC21 | 194.259 | 50.5791 | 1.0443 | 4 | 2 | 23 | 57.19 |
CC1=C(C)C(=O)SN1C1C=CC=C1 | Cc1c(C)n(C2C=CC=C2)sc1=O | false | CC1CC(C2CCCC2)C(C)C1C | O=c1ccn(C2C=CC=C2)s1 | 193.271 | 55.37 | 2.19374 | 3 | 0 | 24 | 22 |
CC(=O)C=C1CC2=C(CN1)N=CS2 | CC(=O)C=C1Cc2scnc2CN1 | false | CC(C)CC1CCC2CCCC2C1 | C=C1Cc2scnc2CN1 | 194.259 | 51.4217 | 1.2617 | 4 | 1 | 23 | 41.99 |
S=C1NOCC(OCC2CN12)C#N | N#CC1CONC(=S)N2CC2CO1 | false | CCC1CCCC(C)C2CC2CC1 | S=C1NOCCOCC2CN12 | 199.235 | 47.5327 | -0.60092 | 4 | 1 | 22 | 57.29 |
CC12N=C3C=C(N)SN3C1C2C=C | C=CC1C2N3SC(N)=CC3=NC12C | false | CCC1C2C3CC(C)CC3CC12C | C1=CC2=NC3CC3N2S1 | 193.275 | 55.0154 | 1.1055 | 4 | 1 | 24 | 41.62 |
S=C1NNCC=C(N1)C1(CO1)C#C | C#CC1(C2=CCNNC(=S)N2)CO1 | false | CCC1(C2CCCCC(C)C2)CC1 | S=C1NNCC=C(C2CO2)N1 | 195.247 | 52.4711 | -0.7452 | 3 | 3 | 22 | 48.62 |
CCN1SC(=O)C(C(=O)NC)=C1N | CCn1sc(=O)c(C(=O)NC)c1N | false | CCC(C)C1C(C)CC(CC)C1C | O=c1cc[nH]s1 | 201.251 | 52.0556 | -0.1285 | 5 | 2 | 24 | 77.12 |
OC1=CC(CNC2=NON=C2)=CS1 | Oc1cc(CNc2cnon2)cs1 | false | CC1CCC(CCC2CCCC2)C1 | c1cc(CNc2cnon2)cs1 | 197.219 | 47.6085 | 1.4488 | 6 | 2 | 20 | 71.18 |
CC1(C=CS(=O)(=O)C2CNC12)C#C | C#CC1(C)C=CS(=O)(=O)C2CNC21 | false | CCC1(C)CCC(C)(C)C2CCC21 | O=S1(=O)C=CCC2NCC21 | 197.259 | 50.5785 | -0.0916 | 3 | 1 | 24 | 46.17 |
CC1CC(O)CC(N)CS(=O)(=O)O1 | CC1CC(O)CC(N)CS(=O)(=O)O1 | true | CC1CC(C)CC(C)(C)CC(C)C1 | O=S1(=O)CCCCCCO1 | 209.267 | 47.55 | -0.7967 | 5 | 2 | 28 | 89.62 |
OC12C=NOS(=O)(=O)C3CC1C2N3 | O=S1(=O)ON=CC2(O)C3CC1NC32 | false | CC1(C)CCCC2(C)C3CC1CC32 | O=S1(=O)ON=CC2C3CC1NC23 | 204.207 | 42.2653 | -1.6189 | 6 | 2 | 21 | 87.99 |
CC(O)C1=CC(N)CNNC(=S)N1 | CC(O)C1=CC(N)CNNC(=S)N1 | true | CC1CCCC(C)CC(C(C)C)C1 | S=C1NC=CCCNN1 | 202.283 | 54.6113 | -1.4393 | 4 | 5 | 27 | 82.34 |
CC(=C)CC1=C(CN)S(=O)(=O)NC1 | C=C(C)CC1=C(CN)S(=O)(=O)NC1 | false | CCC1C(CC(C)C)CCC1(C)C | O=S1(=O)C=CCN1 | 202.279 | 52.4339 | 0.0984 | 3 | 2 | 27 | 72.19 |
CS(=O)(=O)N(CC#N)C(C=C)C#N | C=CC(C#N)N(CC#N)S(C)(=O)=O | false | CCCC(C(CC)CC)C(C)(C)C | 199.235 | 46.7608 | -0.15024 | 4 | 0 | 22 | 84.96 | |
NN=C1C=CC#CC=COS1(=O)=O | NN=C1C=CC#CC=COS1(=O)=O | true | CCC1CCCCCCCC1(C)C | N=C1C=CC#CC=COS1(=O)=O | 198.203 | 47.6832 | -0.3081 | 5 | 1 | 19 | 81.75 |
CC(N)CC1=C(N2CC2)C(C)=CS1 | Cc1csc(CC(C)N)c1N1CC1 | false | CC(C)CC1CCC(C)C1C1CC1 | c1cc(N2CC2)cs1 | 196.319 | 58.6224 | 1.76622 | 3 | 1 | 29 | 29.03 |
CC1=CC2=C(S1)C1=C(C2)N=C(N)O1 | Cc1cc2c(s1)-c1oc(N)nc1C2 | false | CC1CC2CC3CC(C)CC3C2C1 | c1nc2c(o1)-c1sccc1C2 | 192.243 | 51.7714 | 2.19792 | 4 | 1 | 21 | 52.05 |
CNC1=C(SC=C1)C(N)C(=C)OC | C=C(OC)C(N)c1sccc1NC | false | CCC(C)C(C)C1CCCC1CC | c1ccsc1 | 198.291 | 56.9431 | 1.9497 | 4 | 2 | 27 | 47.28 |
OCC(=CC1=C(O)N=NS1)C1CN1 | OCC(=Cc1snnc1O)C1CN1 | false | CCC(CC1CCCC1C)C1CC1 | C(=CC1CN1)c1cnns1 | 199.235 | 48.4273 | -0.4088 | 6 | 3 | 22 | 88.18 |
CCC=NNC(C)S(=O)(=O)C1CN1 | CCC=NNC(C)S(=O)(=O)C1CN1 | true | CCCCCC(C)C(C)(C)C1CC1 | C1CN1 | 205.283 | 52.0912 | -0.3381 | 5 | 2 | 28 | 80.47 |
NCC=CC1=CNC(S1)=NNC=O | NCC=Cc1c[nH]c(=NNC=O)s1 | false | CCCCC1CCC(CCCC)C1 | N=c1[nH]ccs1 | 198.251 | 51.5208 | -0.3902 | 4 | 3 | 23 | 83.27 |
CN1CCC2NS(=O)(=O)OC2C1=O | CN1CCC2NS(=O)(=O)OC2C1=O | true | CC1CCC2CC(C)(C)CC2C1C | O=C1NCCC2NS(=O)(=O)OC12 | 206.223 | 42.9705 | -1.5497 | 4 | 1 | 23 | 75.71 |
CCN1C(=C)C(=O)OC=NS1(=O)=O | C=C1C(=O)OC=NS(=O)(=O)N1CC | false | CCC1C(C)C(C)CCCC1(C)C | C=C1NS(=O)(=O)N=COC1=O | 204.207 | 45.0238 | -0.3481 | 4 | 0 | 21 | 76.04 |
CNN=C1CS(=O)(=O)NC(N)=C1C | CNN=C1CS(=O)(=O)NC(N)=C1C | true | CCCC1CC(C)(C)CC(C)C1C | N=C1C=CNS(=O)(=O)C1 | 204.255 | 50.3046 | -1.315 | 5 | 3 | 25 | 96.58 |
ON=CN1C(=O)SC=C1COC=C | C=COCc1csc(=O)n1C=NO | false | CCCCC1CCC(C)C1CCC | O=c1[nH]ccs1 | 200.219 | 49.2415 | 0.8355 | 6 | 1 | 21 | 63.82 |
CC=CNC(=S)NC1=C(C)N=CN1 | CC=CNC(=S)Nc1[nH]cnc1C | false | CCCCC(C)CC1CCCC1C | c1c[nH]cn1 | 196.279 | 57.4951 | 1.53812 | 2 | 3 | 25 | 52.74 |
CC1=C2C(OC=C2C(=O)NN)=NS1 | Cc1snc2occ(C(=O)NN)c12 | false | CCC(C)C1CCC2CCC(C)C21 | c1cc2csnc2o1 | 197.219 | 48.2766 | 0.80122 | 5 | 2 | 20 | 81.15 |
NS(=O)(=O)CC1=C(C=O)C(=N)NC1 | N=C1NCC(CS(N)(=O)=O)=C1C=O | false | CCC1C(C)CCC1CC(C)(C)C | N=C1C=CCN1 | 203.223 | 46.7936 | -1.64913 | 4 | 3 | 22 | 113.11 |
CN1C=CC(C)=C(Cl)C(=O)C1=NN | Cc1ccn(C)c(=NN)c(=O)c1Cl | false | CCC1C(C)CCC(C)C(C)C1C | N=c1[nH]ccccc1=O | 199.641 | 51.1804 | 0.12152 | 4 | 1 | 23 | 60.38 |
CN=C(NCCO)C1=CNSC1=O | CN=C(NCCO)c1c[nH]sc1=O | false | CCCCC(CC)C1CCCC1C | O=c1cc[nH]s1 | 201.251 | 52.4892 | -0.6053 | 4 | 3 | 24 | 77.48 |
CNS(=O)(=O)N1CCC(=C)C=CC1 | C=C1C=CCN(S(=O)(=O)NC)CC1 | false | CCC(C)(C)C1CCCC(C)CC1 | C=C1C=CCNCC1 | 202.279 | 52.4495 | 0.2687 | 2 | 1 | 27 | 49.41 |
NS(=O)(=O)CC(=O)C#CCCC#C | C#CCCC#CC(=O)CS(N)(=O)=O | false | CCCCCCC(C)CC(C)(C)C | 199.231 | 48.8242 | -0.7392 | 3 | 1 | 22 | 77.23 | |
NCCC1=NNC(=S)NC(=C)C1=C | C=C1NC(=S)NN=C(CCN)C1=C | false | CCCC1CCC(C)CC(C)C1C | C=C1C=NNC(=S)NC1=C | 196.279 | 58.2558 | 0.2388 | 3 | 3 | 25 | 62.44 |
N=C1SNC=C1C=CC1=NOC=C1 | N=c1s[nH]cc1C=Cc1ccon1 | false | CC1CCCC1CCC1CCCC1 | N=c1s[nH]cc1C=Cc1ccon1 | 193.231 | 49.9554 | 1.71407 | 4 | 2 | 20 | 65.67 |
CC1=NC=C(Cl)C(=O)C=C1CC#C | C#CCc1cc(=O)c(Cl)cnc1C | false | CCCC1CC(C)C(C)CCC1C | O=c1cccncc1 | 193.633 | 52.791 | 1.57932 | 2 | 0 | 21 | 29.96 |
CC1=NC(=O)SN1NC(=O)C1CC1 | Cc1nc(=O)sn1NC(=O)C1CC1 | false | CC1CC(C)C(CC(C)C2CC2)C1 | O=C(Nn1cnc(=O)s1)C1CC1 | 199.235 | 48.2027 | 0.09332 | 5 | 1 | 22 | 63.99 |
C=C1OC2=C(NC(=S)NC=C2)C=C1 | C=C1C=CC2=C(C=CNC(=S)N2)O1 | false | CC1CCC2CC(C)CCCC2C1 | C=C1C=CC2=C(C=CNC(=S)N2)O1 | 192.243 | 54.4004 | 1.2895 | 2 | 2 | 21 | 33.29 |
CCC1ON=C2N(O)SC=C2C=C1 | CCC1C=CC2=CSN(O)C2=NO1 | false | CCC1CCC2CCC(C)C2CC1 | C1=CC2=CSNC2=NOC1 | 198.247 | 51.0385 | 1.9018 | 5 | 1 | 23 | 45.06 |
CC1OC1C=C1NC(=S)NCC1C | CC1CNC(=S)NC1=CC1OC1C | false | CC1CCC(C)C(CC2CC2C)C1 | S=C1NCCC(=CC2CO2)N1 | 198.291 | 55.3184 | 0.7714 | 2 | 2 | 27 | 36.59 |
CC(=CC(N)C=C)C1=CSC=C1C | C=CC(N)C=C(C)c1cscc1C | false | CCC(C)CC(C)C1CCCC1C | c1ccsc1 | 193.315 | 60.8794 | 2.97312 | 2 | 1 | 28 | 26.02 |
CC1C2ON(C(N)=S)C3=NNCC123 | CC1C2ON(C(N)=S)C3=NNCC312 | false | CC(C)C1CC2C(C)C23CCCC13 | C1NN=C2NOC3CC123 | 198.251 | 50.5321 | -0.6014 | 4 | 2 | 23 | 62.88 |
NCC=NN1CC(O)C=CNC1=S | NCC=NN1CC(O)C=CNC1=S | true | CCCCC1CC(C)CCCC1C | S=C1NC=CCCN1 | 200.267 | 55.1329 | -1.0044 | 4 | 3 | 25 | 73.88 |
CN1NCC2(CCC2O)N(C)C1=S | CN1NCC2(CCC2O)N(C)C1=S | true | CC1CCC2(CCC2C)C(C)C1C | S=C1NNCC2(CCC2)N1 | 201.295 | 54.0985 | -0.4534 | 3 | 2 | 28 | 38.74 |
CN1N=CC2(CCC1C2)NC(N)=S | CN1N=CC2(NC(N)=S)CCC1C2 | false | CC(C)CC12CCC(C)C(CC1)C2 | C1=NNC2CCC1C2 | 198.295 | 56.5461 | 0.0421 | 3 | 2 | 27 | 53.65 |
NC1CC1C1=C(N=NS1)C1CCO1 | NC1CC1c1snnc1C1CCO1 | false | CC1CC1C1CCCC1C1CCC1 | C1CC(c2nnsc2C2CC2)O1 | 197.263 | 48.5524 | 0.8141 | 5 | 1 | 24 | 61.03 |
CN(C(C)=O)C1=C(Cl)C=C(CO)O1 | CC(=O)N(C)c1oc(CO)cc1Cl | false | CCC1CC(C)C(C(C)C(C)C)C1 | c1ccoc1 | 203.625 | 48.7248 | 1.408 | 3 | 1 | 23 | 53.68 |
CN1CCC(N)C2C(N)CN2C1=S | CN1CCC(N)C2C(N)CN2C1=S | true | CC1CCC(C)C2C(C)CC2C1C | S=C1NCCCC2CCN12 | 200.311 | 56.2898 | -1.0544 | 3 | 2 | 29 | 58.52 |
N=C(C=O)N=C1NC=C(S1)C1CC1 | N=C(C=O)N=c1[nH]cc(C2CC2)s1 | false | CCC(C)CC1CCC(C2CC2)C1 | N=c1[nH]cc(C2CC2)s1 | 195.247 | 49.9984 | 1.03047 | 3 | 2 | 22 | 69.07 |
N#CC1CC(COC2=CN=CS2)C1 | N#CC1CC(COc2cncs2)C1 | false | CCC1CC(CCC2CCCC2)C1 | c1ncc(OCC2CCC2)s1 | 194.259 | 49.436 | 2.07168 | 4 | 0 | 23 | 45.91 |
ClC1=C(OCC=CC2CO2)OC=C1 | Clc1ccoc1OCC=CC1CO1 | false | CC1CCCC1CCCCC1CC1 | C(=CC1CO1)COc1ccco1 | 200.621 | 48.093 | 2.2668 | 3 | 0 | 22 | 34.9 |
NNC(=S)N1C=CC(=O)C(CO)=C1 | NNC(=S)n1ccc(=O)c(CO)c1 | false | CCC(C)C1CCC(C)C(CC)C1 | O=c1cc[nH]cc1 | 199.235 | 51.9439 | -1.0631 | 5 | 3 | 22 | 80.28 |
C=CC1=NC=C(CC2(CC2)C=C)S1 | C=Cc1ncc(CC2(C=C)CC2)s1 | false | CCC1CCC(CC2(CC)CC2)C1 | c1ncc(CC2CC2)s1 | 191.299 | 57.773 | 3.2948 | 2 | 0 | 26 | 12.89 |
OC1=CC(C(=C)C=N)=C(S1)[N+]([O-])=O | C=C(C=N)c1cc(O)sc1[N+](=O)[O-] | false | CCC(C)C1CC(C)CC1C(C)C | c1ccsc1 | 198.203 | 50.4559 | 2.02467 | 5 | 2 | 19 | 87.22 |
CC(O)C12C=CC3N1C2CS3(=O)=O | CC(O)C12C=CC3N1C2CS3(=O)=O | true | CC(C)C12CCC3C1C2CC3(C)C | O=S1(=O)CC2C3C=CC1N32 | 201.247 | 46.7536 | -0.8855 | 4 | 1 | 24 | 57.38 |
CC(C)=CN1CC(OS1(=O)=O)C=O | CC(C)=CN1CC(C=O)OS1(=O)=O | false | CCC1CC(CC(C)C)C(C)(C)C1 | O=S1(=O)NCCO1 | 205.235 | 45.9938 | 0.0546 | 4 | 0 | 24 | 63.68 |
CNC1C2CNC2C(=C)OS1(=O)=O | C=C1OS(=O)(=O)C(NC)C2CNC12 | false | CCC1C2CCC2C(C)CC1(C)C | C=C1OS(=O)(=O)CC2CNC12 | 204.251 | 47.2732 | -1.0064 | 5 | 2 | 25 | 67.43 |
O=S1(=O)NN=CCC2COC=CC12 | O=S1(=O)NN=CCC2COC=CC21 | false | CC1(C)CCCCC2CCCCC21 | O=S1(=O)NN=CCC2COC=CC21 | 202.235 | 47.5345 | -0.176 | 4 | 1 | 23 | 67.76 |
C=COCS(=O)(=O)C1(CC1)C1CC1 | C=COCS(=O)(=O)C1(C2CC2)CC1 | false | CCCCC(C)(C)C1(C2CC2)CC1 | C1CC1C1CC1 | 202.275 | 49.7578 | 1.4614 | 3 | 0 | 27 | 43.37 |
CC1CC(C)C1N1CC=NNC1=S | CC1CC(C)C1N1CC=NNC1=S | true | CC1CCCCC1C1C(C)CC1C | S=C1NN=CCN1C1CCC1 | 197.307 | 57.6647 | 1.2068 | 2 | 1 | 28 | 27.63 |
CC1C(=O)NCC11OC2=NSC=C12 | CC1C(=O)NCC12Oc1nscc12 | false | CC1CCC2(CC3CCCC32)C1C | O=C1CC2(CN1)Oc1nscc12 | 196.231 | 46.5937 | 0.4967 | 4 | 1 | 21 | 51.22 |
C1C2C3C=CC2N3C1C1=NSC=N1 | C1=CC2C3CC(c4ncsn4)N2C13 | false | C1CCC(C2CC3C4CCC3C24)C1 | C1=CC2C3CC(c4ncsn4)N2C13 | 191.259 | 49.312 | 1.2217 | 4 | 0 | 22 | 29.02 |
CC#CC1CC2=C(C)C=C(Cl)C=C12 | CC#CC1Cc2c(C)cc(Cl)cc21 | false | CCCC1CC2C(C)CC(C)CC12 | c1ccc2c(c1)CC2 | 190.673 | 56.084 | 3.31142 | 0 | 0 | 24 | 0 |
NC=C1OC2=C(CC1=O)C(N)=NS2 | NC=C1Oc2snc(N)c2CC1=O | false | CCC1CC2CCC(C)C2CC1C | C=C1Oc2sncc2CC1=O | 197.219 | 48.1358 | 0.0294 | 6 | 2 | 20 | 91.23 |
CC1CC(N1C(N)=S)C(=C)C(O)=O | C=C(C(=O)O)C1CC(C)N1C(N)=S | false | CC(C)C(C)C1CC(C)C1C(C)C | C1CNC1 | 200.263 | 53.2672 | 0.3336 | 2 | 2 | 25 | 66.56 |
CCC12CC11NC(=S)NC1C(=N)N2 | CCC12CC13NC(=S)NC3C(=N)N2 | false | CCC12CC(C)C3CC(C)CC31C2 | N=C1NC2CC23NC(=S)NC13 | 196.279 | 53.8898 | -0.29553 | 2 | 4 | 25 | 59.94 |
C=C1CC2CC(N2)C=CS(=O)(=O)N1 | C=C1CC2CC(C=CS(=O)(=O)N1)N2 | false | CC1CC2CC(CCC(C)(C)C1)C2 | C=C1CC2CC(C=CS(=O)(=O)N1)N2 | 200.263 | 50.2812 | 0.0674 | 3 | 2 | 25 | 58.2 |
C=C1NS(=O)(=O)C(CC2CNC2)O1 | C=C1NS(=O)(=O)C(CC2CNC2)O1 | true | CC1CC(CC2CCC2)C(C)(C)C1 | C=C1NS(=O)(=O)C(CC2CNC2)O1 | 204.251 | 47.0452 | -0.6572 | 4 | 2 | 25 | 67.43 |
O=S1(=O)CC23NC2(CO1)C1CC3O1 | O=S1(=O)CC23NC2(CO1)C1CC3O1 | true | CC1(C)CCC23CC2(C1)C1CC3C1 | O=S1(=O)CC23NC2(CO1)C1CC3O1 | 203.219 | 41.6145 | -1.4017 | 5 | 1 | 22 | 74.54 |
OC1=CN=C(CC2=C(Cl)C=CS2)S1 | Oc1cnc(Cc2sccc2Cl)s1 | false | CC1CCC(CC2CCCC2C)C1 | c1csc(Cc2nccs2)c1 | 231.729 | 55.9138 | 3.1544 | 4 | 1 | 19 | 33.12 |
NCC1CC2=CSC(C#C)=C2C=C1 | C#Cc1scc2c1C=CC(CN)C2 | false | CCC1CCC2C(CC)CCC2C1 | C1=Cc2cscc2CC1 | 189.283 | 57.5364 | 1.8736 | 2 | 1 | 24 | 26.02 |
CN(C)CC1=C2N=CC(=O)C2=CS1 | CN(C)Cc1scc2c1N=CC2=O | false | CC(C)CC1CCC2C(C)CCC12 | O=C1C=Nc2cscc21 | 194.259 | 54.1925 | 1.7083 | 4 | 0 | 23 | 32.67 |
N=C1CC23CC2C2=C(C=NS2)C3N1 | N=C1CC23CC2c2sncc2C3N1 | false | CC1CC2C3CCCC3C3CC23C1 | N=C1CC23CC2c2sncc2C3N1 | 191.259 | 50.1254 | 1.64207 | 3 | 2 | 22 | 48.77 |
NCC1OCC=C1N1N=CSC1=N | N=c1scnn1C1=CCOC1CN | false | CCC1CCCC1C1CCCC1C | N=c1scnn1C1=CCOC1 | 198.251 | 49.0261 | -0.37753 | 6 | 2 | 23 | 76.92 |
CC(=C)OS(=O)(=O)C1CCS1(=O)=O | C=C(C)OS(=O)(=O)C1CCS1(=O)=O | false | CC(C)CC(C)(C)C1CCC1(C)C | O=S1(=O)CCC1 | 226.275 | 47.0106 | 0.011 | 5 | 0 | 23 | 77.51 |
O=CCS(=O)(=O)C1COC2(CC2)C1 | O=CCS(=O)(=O)C1COC2(CC2)C1 | true | CCCC(C)(C)C1CCC2(CC2)C1 | C1COC2(C1)CC2 | 204.247 | 46.1728 | -0.0784 | 4 | 0 | 25 | 60.44 |
CC1(N)C(=O)NCC(=C)NS1(=O)=O | C=C1CNC(=O)C(C)(N)S(=O)(=O)N1 | false | CC1CCC(C)C(C)(C)C(C)(C)C1 | C=C1CNC(=O)CS(=O)(=O)N1 | 205.239 | 46.7976 | -1.7758 | 4 | 3 | 24 | 101.29 |
C1OCC2C(C=C1)N2C1=NSC=C1 | C1=CC2C(COC1)N2c1ccsn1 | false | C1CCC2C(CC1)C2C1CCCC1 | C1=CC2C(COC1)N2c1ccsn1 | 194.259 | 52.128 | 1.2867 | 4 | 0 | 23 | 25.13 |
O(C=CC1=NSC=C1)C1=NOC=C1 | C(=Cc1ccsn1)Oc1ccon1 | false | C1CCC(CCCC2CCCC2)C1 | C(=Cc1ccsn1)Oc1ccon1 | 194.215 | 48.279 | 2.1808 | 5 | 0 | 19 | 48.15 |
CC=NN1C=C(Cl)C(=C1)C(=O)NN | CC=Nn1cc(Cl)c(C(=O)NN)c1 | false | CCCC1CC(C)C(C(C)CC)C1 | c1cc[nH]c1 | 200.629 | 50.6596 | 0.5988 | 4 | 2 | 22 | 72.41 |
CN1C=CC(C#C)C(C)(C)NC1=S | C#CC1C=CN(C)C(=S)NC1(C)C | false | CCC1CCC(C)C(C)CC1(C)C | S=C1NC=CCCN1 | 194.303 | 59.0387 | 1.348 | 1 | 1 | 27 | 15.27 |
CCC1(C)OC=C(C)C2=C1C=NS2 | CCC1(C)OC=C(C)c2sncc21 | false | CCC1(C)CCC(C)C2CCCC21 | C1=Cc2sncc2CO1 | 195.287 | 54.493 | 3.1593 | 3 | 0 | 26 | 22.12 |
CC1(C)C(OC1C1=NSN=N1)C#N | CC1(C)C(C#N)OC1c1nnsn1 | false | CCC1CC(C2CCCC2)C1(C)C | C1CC(c2nnsn2)O1 | 196.235 | 44.712 | 0.92278 | 6 | 0 | 21 | 71.69 |
CC1(O)C(O)CC1NCS(N)(=O)=O | CC1(O)C(O)CC1NCS(N)(=O)=O | true | CC1CC(CCC(C)(C)C)C1(C)C | C1CCC1 | 210.255 | 46.1455 | -2.2938 | 5 | 4 | 27 | 112.65 |
OC12CC(C#C)N3CC1S(=O)(=O)C23 | C#CC1CC2(O)C3CN1C2S3(=O)=O | false | CCC1CC2(C)C3CC1C2C3(C)C | O=S1(=O)C2CN3CCC2C31 | 199.231 | 45.3896 | -1.4383 | 4 | 1 | 22 | 57.61 |
O=C1CN=C2N1SC=C2OCC#C | C#CCOC1=CSN2C(=O)CN=C12 | false | CCCCC1CCC2C(C)CCC12 | O=C1CN=C2C=CSN12 | 194.215 | 49.607 | 0.3801 | 4 | 0 | 19 | 41.9 |
CN(N=C)C(=CC=NO)S(O)(=O)=O | C=NN(C)C(=CC=NO)S(=O)(=O)O | false | CCCCC(C(C)CC)C(C)(C)C | 207.211 | 47.2221 | -0.277 | 6 | 2 | 22 | 102.56 | |
COCOC=C(C#N)C1=NC=NS1 | COCOC=C(C#N)c1ncns1 | false | CCCCCC(CC)C1CCCC1 | c1ncsn1 | 197.219 | 46.46 | 1.02308 | 6 | 0 | 20 | 68.03 |
CNC=C1C(=O)NC(=N)OS1(=O)=O | CNC=C1C(=O)NC(=N)OS1(=O)=O | true | CCCC1C(C)CC(C)CC1(C)C | C=C1C(=O)NC(=N)OS1(=O)=O | 205.195 | 43.0169 | -1.54183 | 6 | 3 | 20 | 108.35 |
NC1=CC=C(C2=NC=CO2)C(Cl)=C1 | Nc1ccc(-c2ncco2)c(Cl)c1 | false | CC1CCC(C2CCCC2)C(C)C1 | c1ccc(-c2ncco2)cc1 | 194.621 | 51.3614 | 2.5772 | 3 | 1 | 20 | 52.05 |
CCN(C(CN)C(C)=C)C(=S)NC | C=C(C)C(CN)N(CC)C(=S)NC | false | CCC(C)C(CC)C(CC)C(C)C | 201.339 | 61.6941 | 0.716 | 2 | 2 | 32 | 41.29 | |
ON=CC(=C)CC1=CC(=N)N(O)S1 | C=C(C=NO)Cc1cc(=N)n(O)s1 | false | CCCC(C)CC1CC(C)C(C)C1 | N=c1ccs[nH]1 | 199.235 | 48.4707 | 0.82507 | 6 | 3 | 22 | 81.6 |
OCC1=C(SC(CCC=O)=C1)C#C | C#Cc1sc(CCC=O)cc1CO | false | CCCCC1CC(CC)C(CC)C1 | c1ccsc1 | 194.255 | 52.5618 | 1.3532 | 3 | 1 | 23 | 37.3 |
CC1(O)C=NN2C1(C)CNS2(=O)=O | CC1(O)C=NN2C1(C)CNS2(=O)=O | true | CC1(C)CCC2(C)C1CCC2(C)C | O=S1(=O)NCC2CC=NN21 | 205.239 | 46.2823 | -1.3545 | 4 | 2 | 24 | 82 |
O=CS(=O)(=O)OCC1=CCCNC1 | O=CS(=O)(=O)OCC1=CCCNC1 | true | CCC(C)(C)CCC1CCCCC1 | C1=CCNCC1 | 205.235 | 47.192 | -0.5573 | 5 | 1 | 24 | 72.47 |
C=NN1SC(=O)N=C1CCN1CC1 | C=Nn1sc(=O)nc1CCN1CC1 | false | CCC1CC(C)CC1CCC1CC1 | O=c1nc(CCN2CC2)[nH]s1 | 198.251 | 51.465 | -0.3734 | 6 | 0 | 23 | 50.26 |
CC#CC1=CCNC2=C1SC=C2N | CC#CC1=CCNc2c(N)csc21 | false | CCCC1CCCC2C(C)CCC12 | C1=Cc2sccc2NC1 | 190.271 | 58.6481 | 2.1625 | 3 | 2 | 23 | 38.05 |
O=CCN1C2CN(C2)C2=C1SN=N2 | O=CCN1c2snnc2N2CC1C2 | false | CCCC1C2CC(C2)C2CCCC12 | C1C2CN1c1nnsc1N2 | 196.235 | 49.32 | -0.2544 | 6 | 0 | 21 | 49.33 |
COCC(O)CNC1=C(O)N=CS1 | COCC(O)CNc1scnc1O | false | CCCC(C)CCC1CCCC1C | c1cscn1 | 204.251 | 50.1513 | 0.2679 | 6 | 3 | 25 | 74.61 |
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