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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCNCC1(OS(=O)(=O)C1N)C#C | C#CC1(CNCC)OS(=O)(=O)C1N | false | CCCCC1(CC)CC(C)(C)C1C | O=S1(=O)CCO1 | 204.251 | 48.0879 | -1.3873 | 5 | 2 | 25 | 81.42 |
CC=CN1C2=CCCC2ONC1=S | CC=CN1C(=S)NOC2CCC=C21 | false | CCCC1C(C)CCC2CCCC21 | S=C1NOC2CCC=C2N1 | 196.275 | 54.5767 | 1.688 | 2 | 1 | 25 | 24.5 |
CC12OS(=O)(=O)CC(C=O)C1C2O | CC12OS(=O)(=O)CC(C=O)C1C2O | true | CCC1CC(C)(C)CC2(C)C(C)C12 | O=S1(=O)CCC2CC2O1 | 206.219 | 42.3276 | -1.0891 | 5 | 1 | 23 | 80.67 |
C=CN1C=CC2=C1C(NC=N)=CS2 | C=Cn1ccc2scc(NC=N)c21 | false | CCCC1CCC2CCC(CC)C12 | c1cc2sccc2[nH]1 | 191.259 | 58.6084 | 2.82227 | 3 | 2 | 22 | 40.81 |
CC1=CC(Cl)=C(Cl)C(=C1)C(C)(C)C | Cc1cc(Cl)c(Cl)c(C(C)(C)C)c1 | false | CC1CC(C)C(C)C(C(C)(C)C)C1 | c1ccccc1 | 217.139 | 59.899 | 4.59932 | 0 | 0 | 27 | 0 |
CON1C2CCC2(O)CCNC1=S | CON1C(=S)NCCC2(O)CCC12 | false | CCC1C(C)CCCC2(C)CCC12 | S=C1NCCC2CCC2N1 | 202.279 | 52.0375 | 0.0215 | 3 | 2 | 27 | 44.73 |
CC(C(=C)C1NC1C)S(=O)(=O)CO | C=C(C1NC1C)C(C)S(=O)(=O)CO | false | CCC(C)(C)C(C)C(C)C1CC1C | C1CN1 | 205.279 | 50.9933 | -0.344 | 4 | 2 | 28 | 76.31 |
CCC1CS(=O)(=O)N(N)C2CN1C2 | CCC1CS(=O)(=O)N(N)C2CN1C2 | true | CCC1CC(C)(C)C(C)C2CC1C2 | O=S1(=O)CCN2CC(C2)N1 | 205.283 | 49.2532 | -1.0317 | 4 | 1 | 28 | 66.64 |
CC1=CC2=CC(N)S(=O)(=O)N2N=C1 | CC1=CC2=CC(N)S(=O)(=O)N2N=C1 | true | CC1CCC2C(C1)CC(C)C2(C)C | O=S1(=O)CC=C2C=CC=NN21 | 199.235 | 49.0662 | -0.2538 | 4 | 1 | 22 | 75.76 |
OC1=CSC2=C1OC1CC(C2)C=C1 | Oc1csc2c1OC1C=CC(C2)C1 | false | CC1CCC2CC3CCC(C3)CC12 | C1=CC2CC1Cc1sccc1O2 | 194.255 | 51.3508 | 2.3333 | 3 | 1 | 23 | 29.46 |
C1C2CN3CC(C3)C3=CSN=C3N12 | c1snc2c1C1CN(C1)CC1CN21 | false | C1CC2C3CC(C3)CC3CC3C2C1 | c1snc2c1C1CN(C1)CC1CN21 | 193.275 | 52.429 | 0.7445 | 4 | 0 | 24 | 19.14 |
CC1CC2NC(CN)C2S(=O)(=O)N1 | CC1CC2NC(CN)C2S(=O)(=O)N1 | true | CCC1CC2CC(C)CC(C)(C)C12 | O=S1(=O)NCCC2NCC21 | 205.283 | 49.6886 | -1.6343 | 4 | 3 | 28 | 84.22 |
C=C1OC=CC2CN2C2=NC1=CS2 | C=C1OC=CC2CN2c2nc1cs2 | false | CC1CCCC2CC2C2CCC1C2 | C=C1OC=CC2CN2c2nc1cs2 | 192.243 | 52.507 | 1.8463 | 4 | 0 | 21 | 25.13 |
CNN1SC(=O)C2=C1CCC2=NN | CNn1sc(=O)c2c1CCC2=NN | false | CCC1CC(C)C2C(CC)CCC12 | N=C1CCc2[nH]sc(=O)c21 | 198.251 | 52.9091 | -0.3079 | 6 | 2 | 23 | 72.41 |
C1OCC2=C1SC=C2C1=NOC=C1 | c1cc(-c2csc3c2COC3)no1 | false | C1CCC(C2CCC3CCCC32)C1 | c1cc(-c2csc3c2COC3)no1 | 193.227 | 48.309 | 2.4333 | 4 | 0 | 20 | 35.26 |
CNC(=O)C1CC2C1CCS2(=O)=O | CNC(=O)C1CC2C1CCS2(=O)=O | true | CCC(C)C1CC2C1CCC2(C)C | O=S1(=O)CCC2CCC21 | 203.263 | 47.8555 | -0.4444 | 3 | 1 | 26 | 63.24 |
N=CNNC1=CS(=O)(=O)NCCC1 | N=CNNC1=CS(=O)(=O)NCCC1 | true | CCCCC1CCCCC(C)(C)C1 | O=S1(=O)C=CCCCN1 | 204.255 | 49.2946 | -0.75773 | 4 | 4 | 25 | 94.08 |
CNC(=S)NC(C)=C(C)C=C(C)C | CNC(=S)NC(C)=C(C)C=C(C)C | true | CCC(C)CC(C)C(C)CC(C)C | 198.335 | 62.5984 | 2.3404 | 1 | 2 | 31 | 24.06 | |
CCC1CS(=O)(=O)NCC1(N)C#C | C#CC1(N)CNS(=O)(=O)CC1CC | false | CCC1CC(C)(C)CCC1(C)CC | O=S1(=O)CCCCN1 | 202.279 | 51.3219 | -0.7237 | 3 | 2 | 27 | 72.19 |
CNC(=S)N1OCC(=O)C(C)C1=O | CNC(=S)N1OCC(=O)C(C)C1=O | true | CCC(C)C1CCC(C)C(C)C1C | O=C1CONC(=O)C1 | 202.235 | 48.6267 | -0.5303 | 4 | 1 | 23 | 58.64 |
CC(=C)N1C=NCC1=CS(N)(=O)=O | C=C(C)N1C=NCC1=CS(N)(=O)=O | false | CC(C)C1CCCC1CC(C)(C)C | C=C1CN=CN1 | 201.251 | 51.2022 | -0.0062 | 4 | 1 | 24 | 75.76 |
N#CC1=C2C=NC=C(C#N)C2=CS1 | N#Cc1cncc2c(C#N)scc12 | false | CCC1CCC2C(CC)CCCC12 | c1cc2cscc2cn1 | 185.211 | 49.05 | 2.03966 | 4 | 0 | 16 | 60.47 |
CC1(C)C(=C)N=C(N)C(O)S1(=O)=O | C=C1N=C(N)C(O)S(=O)(=O)C1(C)C | false | CC1CC(C)C(C)(C)C(C)(C)C1C | C=C1CS(=O)(=O)CC=N1 | 204.251 | 49.768 | -0.6173 | 5 | 2 | 25 | 92.75 |
CN1C(CCNCC1=O)S(C)(=O)=O | CN1C(=O)CNCCC1S(C)(=O)=O | false | CC1CCCCC(C(C)(C)C)C1C | O=C1CNCCCN1 | 206.267 | 48.8885 | -1.1912 | 4 | 1 | 27 | 66.48 |
C=CC1(CO1)S(=O)(=O)COCC#C | C#CCOCS(=O)(=O)C1(C=C)CO1 | false | CCCCCC(C)(C)C1(CC)CC1 | C1CO1 | 202.231 | 47.4518 | -0.079 | 4 | 0 | 23 | 55.9 |
C=CC1CC2(C1)OCCOS2(=O)=O | C=CC1CC2(C1)OCCOS2(=O)=O | true | CCC1CC2(CCCCC2(C)C)C1 | O=S1(=O)OCCOC12CCC2 | 204.247 | 46.4758 | 0.6553 | 4 | 0 | 25 | 52.6 |
NN1SC(=CC1=O)C1=CC(O)=CS1 | Nn1sc(-c2cc(O)cs2)cc1=O | false | CC1CCC(C2CC(C)C(C)C2)C1 | O=c1cc(-c2cccs2)s[nH]1 | 214.271 | 53.7072 | 1.0577 | 6 | 2 | 19 | 68.25 |
CN1C(=O)C=C2OS(=O)(=O)C2=C1N | Cn1c(N)c2c(cc1=O)OS2(=O)=O | false | CC1CC2CC(C)(C)C2C(C)C1C | O=c1cc2c(c[nH]1)S(=O)(=O)O2 | 202.191 | 43.9092 | -0.9514 | 6 | 1 | 19 | 91.39 |
CC1(N)C=C(C=C)C2=C1SC(=O)N2 | C=CC1=CC(C)(N)c2sc(=O)[nH]c21 | false | CCC1CC(C)(C)C2CC(C)CC12 | O=c1[nH]c2c(s1)CC=C2 | 194.259 | 54.6531 | 1.1933 | 3 | 2 | 23 | 58.88 |
NC(=S)N1CCC(=O)C(=O)N1C=C | C=CN1C(=O)C(=O)CCN1C(N)=S | false | CCC1C(C)C(C)CCC1C(C)C | O=C1CCNNC1=O | 199.235 | 50.1584 | -0.6081 | 3 | 1 | 22 | 66.64 |
NCC1=CNC(=O)C2=C(O1)SC=C2 | NCC1=CNC(=O)c2ccsc2O1 | false | CCC1CCC(C)C2CCCC2C1 | O=C1NC=COc2sccc21 | 196.231 | 49.5506 | 0.6704 | 4 | 2 | 21 | 64.35 |
ON=CN1C2CS(=O)(=O)CC(=O)C12 | O=C1CS(=O)(=O)CC2C1N2C=NO | false | CCCC1C2CC(C)(C)CC(C)C12 | O=C1CS(=O)(=O)CC2NC12 | 204.207 | 43.3543 | -1.5458 | 5 | 1 | 21 | 86.81 |
CC1=C(C2CC2)C2=C(CCCN2)S1 | Cc1sc2c(c1C1CC1)NCCC2 | false | CC1CC2CCCCC2C1C1CC1 | c1sc2c(c1C1CC1)NCCC2 | 193.315 | 57.8417 | 3.29202 | 2 | 1 | 28 | 12.03 |
NC1CN2C3CN(C13)C1=C2N=CS1 | NC1CN2c3ncsc3N3CC2C13 | false | CC1CC2C3CCCC3C3CC2C13 | c1nc2c(s1)N1CC3C1CCN23 | 194.263 | 52.3574 | -0.1388 | 5 | 1 | 23 | 45.39 |
CNC(C)C1(CCC1)S(=O)(=O)C#C | C#CS(=O)(=O)C1(C(C)NC)CCC1 | false | CCC(C)C1(C(C)(C)CC)CCC1 | C1CCC1 | 201.291 | 52.8565 | 0.5225 | 3 | 1 | 28 | 46.17 |
NC1=C(C=CC1)S(=O)(=O)C(=O)C=O | NC1=C(S(=O)(=O)C(=O)C=O)C=CC1 | false | CCC(C)C(C)(C)C1CCCC1C | C1=CCC=C1 | 201.203 | 44.9612 | -0.7431 | 5 | 1 | 20 | 94.3 |
NC1=CC(C(O)=O)=C(Cl)C=C1C#C | C#Cc1cc(Cl)c(C(=O)O)cc1N | false | CCC1CC(C)C(C(C)C)CC1C | c1ccccc1 | 195.605 | 50.7587 | 1.6017 | 2 | 2 | 19 | 63.32 |
CC(N)C(=N)NC(=N)C1=CSC=C1 | CC(N)C(=N)NC(=N)c1ccsc1 | false | CC(C)C(C)CC(C)C1CCCC1 | c1ccsc1 | 196.279 | 55.6595 | 0.98754 | 4 | 4 | 25 | 85.75 |
CC1NN=C(C)C2C1=NNS2(=O)=O | CC1=NNC(C)C2=NNS(=O)(=O)C12 | false | CC1CCC(C)C2C1CCC2(C)C | O=S1(=O)NN=C2CNN=CC21 | 202.239 | 48.9852 | -0.9884 | 5 | 2 | 23 | 82.92 |
OCC(OC1=C(SN=N1)C=O)C=C | C=CC(CO)Oc1nnsc1C=O | false | CCC(CC)CC1CCCC1CC | c1csnn1 | 200.219 | 46.9953 | 0.2763 | 6 | 1 | 21 | 72.31 |
CC1=C2C=NNS(=O)(=O)CC2=CO1 | Cc1occ2c1C=NNS(=O)(=O)C2 | false | CC1CCC2CC(C)(C)CCCC12 | O=S1(=O)Cc2cocc2C=NN1 | 200.219 | 46.7985 | 0.35492 | 4 | 1 | 21 | 71.67 |
NC1C2C(OC2=O)C2=C1C(Cl)=CN2 | NC1c2c(Cl)c[nH]c2C2OC(=O)C12 | false | CC1CCC2C3CC(C)C3C(C)C12 | O=C1OC2c3[nH]ccc3CC12 | 198.609 | 45.0541 | 0.8956 | 3 | 2 | 20 | 68.11 |
CCCN(C(N)=O)S(=O)(=O)NOC | CCCN(C(N)=O)S(=O)(=O)NOC | true | CCCC(C(C)C)C(C)(C)CCC | 211.243 | 45.6449 | -0.8271 | 4 | 2 | 26 | 101.73 | |
CNC(C)C(C)C1=CSC(=C1)C#C | C#Cc1cc(C(C)C(C)NC)cs1 | false | CCC1CCC(C(C)C(C)CC)C1 | c1ccsc1 | 193.315 | 59.1907 | 2.4408 | 2 | 1 | 28 | 12.03 |
CN=C1NC(=CN1C=C)S(N)(=O)=O | C=Cn1cc(S(N)(=O)=O)[nH]c1=NC | false | CCC1CC(C(C)(C)C)CC1CC | N=c1[nH]cc[nH]1 | 202.239 | 48.0299 | -0.9054 | 4 | 2 | 23 | 93.24 |
CCC1N=C(N)CC1(O)S(C)(=O)=O | CCC1N=C(N)CC1(O)S(C)(=O)=O | true | CCC1CC(C)CC1(C)C(C)(C)C | C1=NCCC1 | 206.267 | 50.112 | -0.7409 | 5 | 2 | 27 | 92.75 |
N=C1C=CC2=CC3=C(SC(=O)S3)N12 | N=C1C=Cc2cc3sc(=O)sc3n21 | false | CC1CC2CC3CCC(C)C3C2C1 | N=C1C=Cc2cc3sc(=O)sc3n21 | 208.267 | 56.1207 | 1.97667 | 5 | 1 | 17 | 45.85 |
NC1C(CO)C2=C(SN=C12)C(N)=N | N=C(N)c1snc2c1C(CO)C2N | false | CCC1C(C)C2CCC(C(C)C)C12 | c1snc2c1CC2 | 198.251 | 49.8853 | -0.48353 | 5 | 4 | 23 | 109.01 |
CC1=NC=C2C(O)C(O)S(=O)(=O)N12 | Cc1ncc2n1S(=O)(=O)C(O)C2O | false | CC1CCC2C(C)C(C)C(C)(C)C12 | O=S1(=O)CCc2cncn21 | 204.207 | 42.2484 | -1.26518 | 6 | 2 | 21 | 92.42 |
CC1NC(=O)C=C1C1=CC(Cl)=CN1 | CC1NC(=O)C=C1c1cc(Cl)c[nH]1 | false | CC1CCC(C2CC(C)CC2C)C1 | O=C1C=C(c2ccc[nH]2)CN1 | 196.637 | 51.3844 | 1.5698 | 1 | 2 | 22 | 44.89 |
CCNC1CC2C=CCC1S2(=O)=O | CCNC1CC2C=CCC1S2(=O)=O | true | CCCC1CC2CCCC1C2(C)C | O=S1(=O)C2C=CCC1CC2 | 201.291 | 52.3345 | 0.4801 | 3 | 1 | 28 | 46.17 |
CC1CC(=N)NS(=O)(=O)C=C1C#N | CC1CC(=N)NS(=O)(=O)C=C1C#N | true | CCC1CC(C)(C)CC(C)CC1C | N=C1CCC=CS(=O)(=O)N1 | 199.235 | 47.2592 | 0.33035 | 4 | 2 | 22 | 93.81 |
CC12CS(=O)(=O)CNC1(CN2)C=O | CC12CS(=O)(=O)CNC1(C=O)CN2 | false | CCC12CCC(C)(C)CC1(C)CC2 | O=S1(=O)CNC2CNC2C1 | 204.251 | 46.9922 | -1.7385 | 5 | 2 | 25 | 75.27 |
CCCC1CN=C2SN(O)C(=O)N12 | CCCC1CN=C2SN(O)C(=O)N21 | false | CCCC1CCC2CC(C)C(C)C12 | O=C1NSC2=NCCN12 | 201.251 | 49.4495 | 1.2997 | 4 | 1 | 24 | 56.14 |
OC1C(O)C1CNNS(=O)(=O)C#C | C#CS(=O)(=O)NNCC1C(O)C1O | false | CCC(C)(C)CCCC1C(C)C1C | C1CC1 | 206.223 | 44.3948 | -2.6473 | 5 | 4 | 23 | 98.66 |
C=CCCN1CS(=O)(=O)NCC=N1 | C=CCCN1CS(=O)(=O)NCC=N1 | true | CCCCC1CCCCC(C)(C)C1 | O=S1(=O)CNN=CCN1 | 203.267 | 51.8015 | -0.2592 | 4 | 1 | 26 | 61.77 |
NC12CC1(O)S(=O)(=O)N(C=N)C2=C | C=C1N(C=N)S(=O)(=O)C2(O)CC12N | false | CCC1C(C)C2(C)CC2(C)C1(C)C | C=C1NS(=O)(=O)C2CC12 | 203.223 | 45.1677 | -1.45763 | 5 | 3 | 22 | 107.48 |
CC1(C)OC2=C(SN=C2NO)C1=C | C=C1c2snc(NO)c2OC1(C)C | false | CCC1CCC2C1CC(C)(C)C2C | C=C1COc2cnsc21 | 198.247 | 51.2642 | 2.1284 | 5 | 2 | 23 | 54.38 |
C=C1C2NC(C(=C2)C2CN2)S1(=O)=O | C=C1C2C=C(C3CN3)C(N2)S1(=O)=O | false | CC1C2CC(C3CC3)C(C2)C1(C)C | C=C1C2C=C(C3CN3)C(N2)S1(=O)=O | 198.247 | 48.6452 | -0.8754 | 4 | 2 | 23 | 68.11 |
CC=CS(=O)(=O)N(C)N=C(N)C=O | CC=CS(=O)(=O)N(C)N=C(N)C=O | true | CCCC(C)(C)C(C)CC(C)CC | 205.239 | 49.1832 | -0.7473 | 4 | 1 | 24 | 92.83 | |
OC1(CC1)C1COC2=CSC(=O)N12 | O=c1scc2n1C(C1(O)CC1)CO2 | false | CC1CCC2CCC(C3(C)CC3)C12 | O=c1scc2n1C(C1CC1)CO2 | 199.231 | 47.2948 | 0.3682 | 5 | 1 | 22 | 51.46 |
ON(CC1=NN=C(CC=C)S1)C=N | C=CCc1nnc(CN(O)C=N)s1 | false | CCCC1CCC(CC(C)CC)C1 | c1nncs1 | 198.251 | 49.9232 | 1.06487 | 5 | 2 | 23 | 73.1 |
CC1C(CC2=C1C(Cl)=CO2)C(C)=C | C=C(C)C1Cc2occ(Cl)c2C1C | false | CC(C)C1CC2CCC(C)C2C1C | c1cc2c(o1)CCC2 | 196.677 | 54.141 | 3.7849 | 1 | 0 | 26 | 13.14 |
CC(N1CC2CC1S2(=O)=O)C(N)=N | CC(C(=N)N)N1CC2CC1S2(=O)=O | false | CC(C)C(C)C1CC2CC1C2(C)C | O=S1(=O)C2CNC1C2 | 203.267 | 49.1949 | -0.86033 | 4 | 2 | 26 | 87.25 |
C=C(C#C)C1CN=C2SC(=O)NN12 | C#CC(=C)C1CN=C2SC(=O)NN21 | false | CCC(C)C1CCC2CC(C)CC21 | O=C1NN2CCN=C2S1 | 193.231 | 52.0247 | 0.5874 | 4 | 1 | 20 | 44.7 |
O=CON1C=NS(=O)(=O)C2CC1C2 | O=CON1C=NS(=O)(=O)C2CC1C2 | true | CCCC1CCC(C)(C)C2CC1C2 | O=S1(=O)N=CNC2CC1C2 | 204.207 | 43.2098 | -0.7209 | 5 | 0 | 21 | 76.04 |
CC(N)C(C#C)C(O)CS(N)(=O)=O | C#CC(C(C)N)C(O)CS(N)(=O)=O | false | CCC(C(C)C)C(C)CC(C)(C)C | 206.267 | 49.9534 | -1.7676 | 4 | 3 | 27 | 106.41 | |
CC#CC=CC1C=COCS1(=O)=O | CC#CC=CC1C=COCS1(=O)=O | true | CCCCCC1CCCCC1(C)C | O=S1(=O)CC=COC1 | 198.243 | 50.3898 | 0.8507 | 3 | 0 | 23 | 43.37 |
NCCC1=CC(Cl)=CC(=O)NC1=O | NCCc1cc(Cl)cc(=O)[nH]c1=O | false | CCCC1CC(C)CC(C)CC1C | O=c1ccccc(=O)[nH]1 | 200.625 | 51.1011 | -0.1103 | 3 | 2 | 22 | 75.95 |
NCC12CC1N(C1CNC21)C(N)=S | NCC12CC1N(C(N)=S)C1CNC12 | false | CCC12CC1C(C(C)C)C1CCC12 | C1NC2C1NC1CC12 | 198.295 | 54.0955 | -1.3966 | 3 | 3 | 27 | 67.31 |
CC=COC=CCC(=O)S(N)(=O)=O | CC=COC=CCC(=O)S(N)(=O)=O | true | CCCCCCCC(C)C(C)(C)C | 205.235 | 47.7702 | 0.2555 | 4 | 1 | 24 | 86.46 | |
N=C(NC1=NC=CN1)C1=CC=CS1 | N=C(Nc1ncc[nH]1)c1cccs1 | false | CC(CC1CCCC1)C1CCCC1 | N=C(Nc1ncc[nH]1)c1cccs1 | 192.247 | 53.3581 | 1.90867 | 3 | 3 | 21 | 64.56 |
CC1=C(CN)C(NS1(=O)=O)C1CN1 | CC1=C(CN)C(C2CN2)NS1(=O)=O | false | CCC1C(C2CC2)CC(C)(C)C1C | O=S1(=O)C=CC(C2CN2)N1 | 203.267 | 49.3886 | -1.5075 | 4 | 3 | 26 | 94.13 |
OC1=CSC2=C1CC=CCNN=C2 | Oc1csc2c1CC=CCNN=C2 | false | CC1CCC2CCCCCCCC12 | C1=CCc2ccsc2C=NNC1 | 194.259 | 54.4245 | 1.4895 | 4 | 2 | 23 | 44.62 |
CC1N2C=CC(Cl)=C2C1(C)CC#N | CC1n2ccc(Cl)c2C1(C)CC#N | false | CCCC1(C)C(C)C2CCC(C)C21 | c1cc2n(c1)CC2 | 194.665 | 51.735 | 2.88748 | 2 | 0 | 24 | 28.72 |
C=CC=CNS(=O)(=O)C1OCC1=O | C=CC=CNS(=O)(=O)C1OCC1=O | true | CCCCCC(C)(C)C1CCC1C | O=C1COC1 | 203.219 | 46.1395 | -0.4691 | 4 | 1 | 22 | 72.47 |
CC1=CC(C)=C(S1)C(=C)COC=C | C=COCC(=C)c1sc(C)cc1C | false | CCCCC(C)C1CC(C)CC1C | c1ccsc1 | 194.299 | 58.976 | 3.53824 | 2 | 0 | 27 | 9.23 |
COC=CC1=NN2SC=CC2=NO1 | COC=CC1=NN2SC=CC2=NO1 | true | CCCCC1CCC2CCCC2C1 | C1=CC2=NOC=NN2S1 | 197.219 | 50.674 | 1.2812 | 6 | 0 | 20 | 46.42 |
CN(C=O)C(=S)NN1C=NCC1=C | C=C1CN=CN1NC(=S)N(C)C=O | false | CCC(C)C(C)CC1CCCC1C | C=C1CN=CN1 | 198.251 | 53.8987 | -0.2783 | 4 | 1 | 23 | 47.94 |
CC1(CCC1)S(=O)(=O)NC(=C)C#N | C=C(C#N)NS(=O)(=O)C1(C)CCC1 | false | CCC(C)CC(C)(C)C1(C)CCC1 | C1CCC1 | 200.263 | 49.0645 | 0.88568 | 3 | 1 | 25 | 69.96 |
OC1CC2=C(SC=C2)C1(C=C)C=C | C=CC1(C=C)c2sccc2CC1O | false | CCC1(CC)C(C)CC2CCCC21 | c1cc2c(s1)CCC2 | 192.283 | 56.1018 | 2.2749 | 2 | 1 | 25 | 20.23 |
CC=CC1CNC(=S)NC(=N)N1O | CC=CC1CNC(=S)NC(=N)N1O | true | CCCC1CCC(C)CC(C)C1C | N=C1NCCNC(=S)N1 | 200.267 | 53.6906 | 0.03477 | 3 | 4 | 25 | 71.38 |
CC1(C)NCC2=C(C=CS2)C1=NN | CC1(C)NCc2sccc2C1=NN | false | CCC1C2CCCC2CCC1(C)C | N=C1CNCc2sccc21 | 195.291 | 55.9621 | 1.2927 | 4 | 2 | 26 | 50.41 |
CC1N2C(CCONC2=S)C1(C)C | CC1N2C(=S)NOCCC2C1(C)C | false | CC1CCCCC2C1C(C)C2(C)C | S=C1NOCCC2CCN12 | 200.307 | 55.1727 | 1.2951 | 2 | 1 | 29 | 24.5 |
O=C1NC2=C(S1)C(CCNC2)C#C | C#CC1CCNCc2[nH]c(=O)sc21 | false | CCC1CCCCC2CC(C)CC12 | O=c1[nH]c2c(s1)CCCNC2 | 194.259 | 52.8374 | 0.6465 | 3 | 2 | 23 | 44.89 |
C1C2CC3=C(SN=C3)C1CCCN2 | c1nsc2c1CC1CC2CCCN1 | false | C1CCC2CC(C1)CC1CCCC21 | c1nsc2c1CC1CC2CCCN1 | 194.303 | 54.2007 | 1.9249 | 3 | 1 | 27 | 24.92 |
OC1CCN=CNC(=S)NC1C=C | C=CC1NC(=S)NC=NCCC1O | false | CCC1CC(C)CCCCCC1C | S=C1NC=NCCCCN1 | 199.279 | 56.8372 | -0.202 | 3 | 3 | 26 | 56.65 |
COC=CCN=C1N=NNC=C1Cl | COC=CCN=c1nn[nH]cc1Cl | false | CCCCCCC1CCCCC1C | N=c1cc[nH]nn1 | 200.629 | 47.9717 | 0.5189 | 4 | 1 | 22 | 63.16 |
CC(=C)C1CCC1CS(=O)(=O)NN | C=C(C)C1CCC1CS(=O)(=O)NN | false | CCC(C)(C)CC1CCC1C(C)C | C1CCC1 | 204.295 | 52.1379 | 0.3818 | 3 | 2 | 29 | 72.19 |
O=C1ON=C2NNC3CC23S1(=O)=O | O=C1ON=C2NNC3CC23S1(=O)=O | true | CC1CCC2CCC3CC23C1(C)C | O=C1ON=C2NNC3CC23S1(=O)=O | 203.179 | 40.2432 | -1.5162 | 7 | 2 | 18 | 96.86 |
OC12COCC1C1=CSC=C1C2=O | O=C1c2cscc2C2COCC12O | false | CC1C2CCCC2C2CCCC12C | O=C1c2cscc2C2COCC12 | 196.227 | 47.1593 | 0.7893 | 4 | 1 | 21 | 46.53 |
CC1=NSC(C(=O)NN)=C1N1CC1 | Cc1nsc(C(=O)NN)c1N1CC1 | false | CCC(C)C1CCC(C)C1C1CC1 | c1nscc1N1CC1 | 198.251 | 50.7176 | -0.12498 | 5 | 2 | 23 | 71.02 |
ON1C=C2CNC(C=C)C2S1(=O)=O | C=CC1NCC2=CN(O)S(=O)(=O)C21 | false | CCC1CCC2CC(C)C(C)(C)C12 | O=S1(=O)NC=C2CNCC21 | 202.235 | 46.404 | -0.5687 | 4 | 2 | 23 | 69.64 |
NC1CC1C1=C(SN=C1)C(=C)C#C | C#CC(=C)c1sncc1C1CC1N | false | CCC(C)C1CCCC1C1CC1C | c1nscc1C1CC1 | 190.271 | 55.3144 | 1.6041 | 3 | 1 | 23 | 38.91 |
CC1=CCCC1CN1SN=NC1=O | CC1=CCCC1Cn1snnc1=O | false | CC1CCCC1CC1CCCC1C | O=c1nnsn1CC1C=CCC1 | 197.263 | 50.65 | 1.0561 | 5 | 0 | 24 | 47.78 |
CN1C(CC=O)C(O)C1S(C)(=O)=O | CN1C(CC=O)C(O)C1S(C)(=O)=O | true | CCCC1C(C)C(C(C)(C)C)C1C | C1CNC1 | 207.251 | 46.8706 | -1.379 | 5 | 1 | 26 | 74.68 |
CC1(CO)CNS(=O)(=O)CC=CO1 | CC1(CO)CNS(=O)(=O)CC=CO1 | true | CCC1(C)CCCCC(C)(C)CC1 | O=S1(=O)CC=COCCN1 | 207.251 | 47.5053 | -0.7993 | 4 | 2 | 26 | 75.63 |
CC(=C)C12CC(O)(CC1O)S2(=O)=O | C=C(C)C12CC(O)(CC1O)S2(=O)=O | false | CC(C)C12CC(C)(CC1C)C2(C)C | O=S1(=O)C2CCC1C2 | 204.247 | 46.6554 | -0.427 | 4 | 2 | 25 | 74.6 |
CC1(C)CC2CS(=O)(=O)CC2(O)C1 | CC1(C)CC2CS(=O)(=O)CC2(O)C1 | true | CC1(C)CC2CC(C)(C)CC2(C)C1 | O=S1(=O)CC2CCCC2C1 | 204.291 | 50.1086 | 0.5821 | 3 | 1 | 29 | 54.37 |
O=S1(=O)C=CCC2(CC#N)COC12 | N#CCC12CC=CS(=O)(=O)C1OC2 | false | CCCC12CCCC(C)(C)C1CC2 | O=S1(=O)C=CCC2COC21 | 199.231 | 45.0798 | 0.57498 | 4 | 0 | 22 | 67.16 |
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