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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1CC1C1CCON1S(C)(=O)=O | CC1CC1C1CCON1S(C)(=O)=O | true | CC1CC1C1CCCC1C(C)(C)C | C1CC(C2CC2)NO1 | 205.279 | 48.3108 | 0.6079 | 3 | 0 | 28 | 46.61 |
O=CCC#CC(=O)C1CNS1(=O)=O | O=CCC#CC(=O)C1CNS1(=O)=O | true | CCCCCC(C)C1CCC1(C)C | O=S1(=O)CCN1 | 201.203 | 44.1745 | -1.5505 | 4 | 1 | 20 | 80.31 |
CC1=C(N=CO1)C1=C(Cl)C(C)=NO1 | Cc1noc(-c2ncoc2C)c1Cl | false | CC1CCC(C2CCCC2C)C1C | c1cc(-c2cocn2)on1 | 198.609 | 46.484 | 2.59984 | 4 | 0 | 20 | 52.06 |
O=S1(=O)NC2CC3CC1(OC23)C#C | C#CC12CC3CC(NS1(=O)=O)C3O2 | false | CCC12CC3CC(CC1(C)C)C3C2 | O=S1(=O)NC2CC3CC1OC32 | 199.231 | 45.0045 | -0.5737 | 3 | 1 | 22 | 55.4 |
NC=NCCS(=O)(=O)C1CCC1O | NC=NCCS(=O)(=O)C1CCC1O | true | CCCCCC(C)(C)C1CCC1C | C1CCC1 | 206.267 | 50.362 | -1.0885 | 4 | 2 | 27 | 92.75 |
CC1COS(=O)(=O)C1C(O)CC=C | C=CCC(O)C1C(C)COS1(=O)=O | false | CCCC(C)C1C(C)CCC1(C)C | O=S1(=O)CCCO1 | 206.263 | 48.6446 | 0.2881 | 4 | 1 | 27 | 63.6 |
CNN=C(C)C1=C(C)CNC(=S)N1 | CNN=C(C)C1=C(C)CNC(=S)N1 | true | CCCC(C)C1CC(C)CCC1C | S=C1NC=CCN1 | 198.295 | 58.6051 | 0.3334 | 3 | 3 | 27 | 48.45 |
CC(CNN=C1OC=CS1)N(C)C | CC(CNN=c1occs1)N(C)C | false | CC(C)C(C)CCCC1CCCC1 | N=c1occs1 | 201.295 | 53.2997 | 0.6965 | 5 | 1 | 28 | 40.77 |
CC1=NN=CC2C1S(=O)(=O)CC2=C | C=C1CS(=O)(=O)C2C(C)=NN=CC12 | false | CC1CC(C)(C)C2C(C)CCCC12 | C=C1CS(=O)(=O)C2C=NN=CC12 | 198.247 | 51.8058 | 0.4161 | 4 | 0 | 23 | 58.86 |
CC1NC1C1OC2=C(SN=N2)C=C1 | CC1NC1C1C=Cc2snnc2O1 | false | CC1CC1C1CCC2CCCC2C1 | C1=CC(C2CN2)Oc2nnsc21 | 195.247 | 49.7447 | 0.6726 | 5 | 1 | 22 | 56.95 |
CC=CC1(CC#C)CN1NC(N)=S | C#CCC1(C=CC)CN1NC(N)=S | false | CCCC1(CCC)CC1CC(C)C | C1CN1 | 195.291 | 57.6221 | 0.3884 | 2 | 2 | 26 | 41.06 |
NC(=S)N1CCC(O)C2CC12C=C | C=CC12CC1C(O)CCN2C(N)=S | false | CCC12CC1C(C)CCC2C(C)C | C1CNC2CC2C1 | 198.291 | 55.1502 | 0.2413 | 2 | 2 | 27 | 49.49 |
CC(=C)C1(CS(C)(=O)=O)NC1C#C | C#CC1NC1(CS(C)(=O)=O)C(=C)C | false | CCC1CC1(CC(C)(C)C)C(C)C | C1CN1 | 199.275 | 53.0125 | -0.0491 | 3 | 1 | 26 | 56.08 |
OCCC#CC1=CC(NC=N)=CS1 | N=CNc1csc(C#CCCO)c1 | false | CCCCCC1CCC(CCC)C1 | c1ccsc1 | 194.259 | 55.3062 | 1.50097 | 3 | 3 | 23 | 56.11 |
CC1C=CC2=C1N1SC(C)=NC1=N2 | Cc1nc2nc3c(n2s1)C(C)C=C3 | false | CC1CC2CC3CCC(C)C3C2C1 | C1=Cc2nc3ncsn3c2C1 | 191.259 | 53.05 | 2.22952 | 4 | 0 | 22 | 30.19 |
ON1C=CC(=C1)C(=C)C1=NC=NS1 | C=C(c1ccn(O)c1)c1ncns1 | false | CC1CCC(C(C)C2CCCC2)C1 | C=C(c1cc[nH]c1)c1ncns1 | 193.231 | 49.6615 | 1.6384 | 5 | 1 | 20 | 50.94 |
NC1CC(N)C1OCC1=CSN=N1 | NC1CC(N)C1OCc1csnn1 | false | CC1CC(C)C1CCC1CCCC1 | c1snnc1COC1CCC1 | 200.267 | 49.0538 | -0.5184 | 6 | 2 | 25 | 87.05 |
CC1=NCC2(C)C(O)C2S(=O)(=O)N1 | CC1=NCC2(C)C(O)C2S(=O)(=O)N1 | true | CC1CCC2(C)C(C)C2C(C)(C)C1 | O=S1(=O)NC=NCC2CC21 | 204.251 | 47.9333 | -0.9128 | 4 | 2 | 25 | 78.76 |
CCC(=C)C1OS(=O)(=O)N2CC12C | C=C(CC)C1OS(=O)(=O)N2CC12C | false | CCC(C)C1CC(C)(C)C2CC12C | O=S1(=O)OCC2CN21 | 203.263 | 48.3348 | 0.6705 | 3 | 0 | 26 | 46.38 |
COCCS(=O)(=O)N(C=C)C(N)=S | C=CN(C(N)=S)S(=O)(=O)CCOC | false | CCCCC(C)(C)C(CC)C(C)C | 224.307 | 54.4842 | -0.3483 | 4 | 1 | 25 | 72.63 | |
CC1NC11C2CN3C2CS(=O)(=O)C13 | CC1NC12C1CN3C1CS(=O)(=O)C32 | false | CC1CC12C1CC3C1CC(C)(C)C32 | O=S1(=O)CC2C3CN2C1C31CN1 | 200.263 | 46.8875 | -1.2146 | 4 | 1 | 25 | 59.32 |
NN1C(=NC(=N)C(Cl)=C1O)C1CC1 | N=c1nc(C2CC2)n(N)c(O)c1Cl | false | CC1CC(C2CC2)C(C)C(C)C1C | N=c1cc[nH]c(C2CC2)n1 | 200.629 | 46.8819 | 0.31277 | 5 | 3 | 22 | 87.92 |
CC12CC(C1)C1=C(Cl)C(Cl)=C(C2)O1 | CC12Cc3oc(c(Cl)c3Cl)C(C1)C2 | false | CC1C2CC(C3CC(C)(C2)C3)C1C | c1cc2oc1CC1CC2C1 | 217.095 | 52.514 | 4.0262 | 1 | 0 | 23 | 13.14 |
NCCC(=C)N1OC=NOS1(=O)=O | C=C(CCN)N1OC=NOS1(=O)=O | false | CCCC(C)C1CCCCC1(C)C | O=S1(=O)NOC=NO1 | 207.211 | 44.2322 | -0.6992 | 6 | 1 | 22 | 94.22 |
NC1CNC1C1=C(Cl)C=NC(=N)O1 | N=c1ncc(Cl)c(C2NCC2N)o1 | false | CC1CCC(C)C(C2CCC2C)C1 | N=c1nccc(C2CCN2)o1 | 200.629 | 46.0868 | -0.22093 | 5 | 3 | 22 | 87.93 |
CC(=CN1N=CCCS1(=O)=O)C#N | CC(C#N)=CN1N=CCCS1(=O)=O | false | CCC(C)CC1CCCCC1(C)C | O=S1(=O)CCC=NN1 | 199.235 | 48.1048 | 0.43508 | 4 | 0 | 22 | 73.53 |
CC1=CC2C3(CC13)N=CNS2(=O)=O | CC1=CC2C3(CC13)N=CNS2(=O)=O | true | CC1CC2C(C)(C)CCCC23CC13 | O=S1(=O)NC=NC23CC2C=CC31 | 198.247 | 48.9305 | 0.0349 | 3 | 1 | 23 | 58.53 |
NC(=S)NC1CC(O)C(C1)C(O)=O | NC(=S)NC1CC(O)C(C(=O)O)C1 | false | CC(C)CC1CC(C)C(C(C)C)C1 | C1CCCC1 | 204.251 | 50.0757 | -0.9563 | 3 | 4 | 25 | 95.58 |
CC1OC2=C(SC(CN)=N2)C1(C)N | CC1Oc2nc(CN)sc2C1(C)N | false | CCC1CC2CC(C)C(C)(C)C2C1 | c1nc2c(s1)CCO2 | 199.279 | 51.6348 | 0.5566 | 5 | 2 | 26 | 74.16 |
CC1(C)C2CC(C(=O)C=C2)S1(=O)=O | CC1(C)C2C=CC(=O)C(C2)S1(=O)=O | false | CC1CCC2CC1C(C)(C)C2(C)C | O=C1C=CC2CC1S(=O)(=O)C2 | 200.259 | 49.0408 | 0.7072 | 3 | 0 | 25 | 51.21 |
CC(O)C(N)C1=C(CO)SC=C1C | Cc1csc(CO)c1C(N)C(C)O | false | CCC1CCC(C)C1C(C)C(C)C | c1ccsc1 | 201.291 | 53.588 | 0.92942 | 4 | 3 | 28 | 66.48 |
CC12OC(C=C1C#N)C1=C2SC=N1 | CC12OC(C=C1C#N)c1ncsc12 | false | CCC1CC2CC1(C)C1CCCC21 | C1=CC2OC1c1ncsc12 | 190.227 | 46.988 | 1.89318 | 4 | 0 | 19 | 45.91 |
CC12C(O)C(=O)N1NS(=O)(=O)C2N | CC12C(O)C(=O)N1NS(=O)(=O)C2N | true | CC1C(C)C2(C)C1CC(C)(C)C2C | O=C1CC2CS(=O)(=O)NN12 | 207.211 | 41.2887 | -2.919 | 5 | 3 | 22 | 112.73 |
CNN1CCC2(NC2C=O)S1(=O)=O | CNN1CCC2(NC2C=O)S1(=O)=O | true | CCC1CCC2(CC2CC)C1(C)C | O=S1(=O)NCCC12CN2 | 205.239 | 45.0212 | -1.9767 | 5 | 2 | 24 | 88.42 |
CC(=C)C1=CC2=NC3CC3ON2S1 | C=C(C)C1=CC2=NC3CC3ON2S1 | false | CC(C)C1CC2CC3CC3CC2C1 | C1=CC2=NC3CC3ON2S1 | 194.259 | 53.04 | 1.8948 | 4 | 0 | 23 | 24.83 |
OCC1=NC2=C(S1)C(O)CCC2O | OCc1nc2c(s1)C(O)CCC2O | false | CCC1CC2C(C)CCC(C)C2C1 | c1nc2c(s1)CCCC2 | 201.247 | 47.1904 | 0.496 | 5 | 3 | 24 | 73.58 |
NCC1=NOS(=O)(=O)C=CC1CO | NCC1=NOS(=O)(=O)C=CC1CO | true | CCC1CCC(C)(C)CCC1CC | O=S1(=O)C=CCC=NO1 | 206.223 | 46.21 | -1.2167 | 6 | 2 | 23 | 101.98 |
ClC1=C2C3OC4CN=C(C34)N2N=C1 | Clc1cnn2c1C1OC3CN=C2C31 | false | CC1CCC2C3CCC4CC(C12)C43 | c1cc2n(n1)C1=NCC3OC2C13 | 195.609 | 46.041 | 0.8664 | 4 | 0 | 19 | 39.41 |
CC1CS(=O)(=O)OC2=CC=CCC12 | CC1CS(=O)(=O)OC2=CC=CCC21 | false | CC1CC(C)(C)CC2CCCCC12 | O=S1(=O)CCC2CC=CC=C2O1 | 200.259 | 49.3658 | 1.4425 | 3 | 0 | 25 | 43.37 |
CC(N)C(C)(NC=O)C1=CSN=N1 | CC(N)C(C)(NC=O)c1csnn1 | false | CCCC(C)(C(C)C)C1CCCC1 | c1csnn1 | 200.267 | 50.1101 | -0.1535 | 5 | 2 | 25 | 80.9 |
O=C1N=COC2=C1SN=C2CC#C | C#CCc1nsc2c(=O)ncoc12 | false | CCCC1CCC2C(C)CCCC12 | O=c1ncoc2cnsc12 | 192.199 | 48.488 | 0.8202 | 5 | 0 | 17 | 55.99 |
CC1C(O)C(C1O)C1=CSC(=N)N1 | CC1C(O)C(c2csc(=N)[nH]2)C1O | false | CC1CCC(C2C(C)C(C)C2C)C1 | N=c1[nH]c(C2CCC2)cs1 | 200.263 | 48.443 | 0.01077 | 4 | 4 | 25 | 80.1 |
CC(C#CCO)C(=C)C1=CC=NS1 | C=C(c1ccns1)C(C)C#CCO | false | CCCCC(C)C(C)C1CCCC1 | c1cnsc1 | 193.271 | 55.1738 | 1.7881 | 3 | 1 | 24 | 33.12 |
CS(=O)(=O)CC1OC2C(O)C2C1O | CS(=O)(=O)CC1OC2C(O)C2C1O | true | CC1C(CC(C)(C)C)CC2C(C)C12 | C1CC2CC2O1 | 208.235 | 43.8754 | -1.85 | 5 | 2 | 25 | 83.83 |
CCC(=CC#CC)S(=O)(=O)N(C)O | CC#CC=C(CC)S(=O)(=O)N(C)O | false | CCCCC(CC)C(C)(C)C(C)C | 203.263 | 50.2933 | 0.9544 | 3 | 1 | 26 | 57.61 | |
CC#CC1=C(CO)N(C)SC1=NO | CC#Cc1c(CO)n(C)sc1=NO | false | CCCC1C(CC)CC(C)C1CC | N=c1cc[nH]s1 | 198.247 | 49.1143 | 0.2402 | 5 | 2 | 23 | 57.75 |
CCC1CCN1C1=C(SN=N1)C=C | C=Cc1snnc1N1CCC1CC | false | CCC1CCCC1C1CCC1CC | c1snnc1N1CCC1 | 195.291 | 56.042 | 2.1698 | 4 | 0 | 26 | 29.02 |
CC1(CC(C=C)C(O)S1(=O)=O)C#N | C=CC1CC(C)(C#N)S(=O)(=O)C1O | false | CCC1CC(C)(CC)C(C)(C)C1C | O=S1(=O)CCCC1 | 201.247 | 47.2486 | 0.20778 | 4 | 1 | 24 | 78.16 |
NCC=C(OCS(N)(=O)=O)C1CC1 | NCC=C(OCS(N)(=O)=O)C1CC1 | true | CCCC(CCC(C)(C)C)C1CC1 | C1CC1 | 206.267 | 48.9206 | -0.4984 | 4 | 2 | 27 | 95.41 |
CCC1=C(N)C2=C(N1)C(O)=C(N)S2 | CCc1[nH]c2c(O)c(N)sc2c1N | false | CCC1CC2C(C)C(C)CC2C1C | c1cc2sccc2[nH]1 | 197.263 | 56.0433 | 1.6618 | 4 | 4 | 24 | 88.06 |
C=CC(=C)C12CC1N=C1N=NSN21 | C=CC(=C)C12CC1N=C1N=NSN12 | false | CCC(C)C12CC1CC1CCCC12 | C1C2N=C3N=NSN3C12 | 192.247 | 52.194 | 1.9403 | 5 | 0 | 21 | 40.32 |
NC1=CC=C(C=C1Cl)C(C=C)C#N | C=CC(C#N)c1ccc(N)c(Cl)c1 | false | CCC(CC)C1CCC(C)C(C)C1 | c1ccccc1 | 192.649 | 54.4154 | 2.71538 | 2 | 1 | 22 | 49.81 |
CC1=CC2(C)CC1N2S(=O)(=O)C=O | CC1=CC2(C)CC1N2S(=O)(=O)C=O | true | CCC(C)(C)C1C2CC1(C)CC2C | C1=CC2CC1N2 | 201.247 | 48.0763 | 0.2993 | 3 | 0 | 24 | 54.45 |
CNC1(C=CCS1(=O)=O)C(=O)C=C | C=CC(=O)C1(NC)C=CCS1(=O)=O | false | CCC(C)C1(CC)CCCC1(C)C | O=S1(=O)CC=CC1 | 201.247 | 49.9215 | -0.3582 | 4 | 1 | 24 | 63.24 |
CN1CC(NS1(=O)=O)C(C=C)C#C | C#CC(C=C)C1CN(C)S(=O)(=O)N1 | false | CCC(CC)C1CC(C)C(C)(C)C1 | O=S1(=O)NCCN1 | 200.263 | 50.9935 | -0.4298 | 2 | 1 | 25 | 49.41 |
COC1COC2C(CS2(=O)=O)CO1 | COC1COC2C(CO1)CS2(=O)=O | false | CCC1CCC2CC(C)(C)C2CC1 | O=S1(=O)CC2COCCOC21 | 208.235 | 43.7658 | -0.6236 | 5 | 0 | 25 | 61.83 |
NCCC(O)C1=NC2=C(O1)SC=C2 | NCCC(O)c1nc2ccsc2o1 | false | CCCC(C)C1CC2CCCC2C1 | c1nc2ccsc2o1 | 198.247 | 50.5172 | 1.2715 | 5 | 2 | 23 | 72.28 |
CN1N=NC2=C1S(=O)(=O)C1CC2O1 | Cn1nnc2c1S(=O)(=O)C1CC2O1 | false | CC1CCC2C3CC(C3)C(C)(C)C12 | O=S1(=O)c2[nH]nnc2C2CC1O2 | 201.207 | 40.4198 | -0.6101 | 6 | 0 | 20 | 74.08 |
NN1C(=N)C2OC2C2(CC2)S1(=O)=O | N=C1C2OC2C2(CC2)S(=O)(=O)N1N | false | CC1C2CC2C2(CC2)C(C)(C)C1C | N=C1NS(=O)(=O)C2(CC2)C2OC12 | 203.223 | 43.2989 | -1.21723 | 5 | 2 | 22 | 99.78 |
CONC(=S)N(C)C1CC1CC=C | C=CCC1CC1N(C)C(=S)NOC | false | CCCC(C)C(C)C1CC1CCC | C1CC1 | 200.307 | 57.2147 | 1.3187 | 2 | 1 | 29 | 24.5 |
NC(=S)N1NC2C(=C)CC3C1C23N | C=C1CC2C3N(C(N)=S)NC1C23N | false | CC(C)C1CC2C(C)CC3C1C23C | C=C1CC2C3NNC1C23 | 196.279 | 53.5015 | -0.9254 | 3 | 3 | 25 | 67.31 |
CC1C2N3CS(=O)(=O)C1C3C2(C)O | CC1C2N3CS(=O)(=O)C1C3C2(C)O | true | CC1C2C3C(CC2(C)C)C1C3(C)C | O=S1(=O)CN2C3CC2C1C3 | 203.263 | 46.7776 | -0.8056 | 4 | 1 | 26 | 57.61 |
O=S1(=O)C2OC3ON=CC1C3C=C2 | O=S1(=O)C2C=CC3C(ON=CC31)O2 | false | CC1(C)C2CCC3C(CCCC31)C2 | O=S1(=O)C2C=CC3C(ON=CC31)O2 | 201.203 | 43.5758 | -0.3458 | 5 | 0 | 20 | 64.96 |
CCS(=O)(=O)OCC(N)(CN)C#C | C#CC(N)(CN)COS(=O)(=O)CC | false | CCC(C)(C)CCC(C)(CC)CC | 206.267 | 50.2186 | -1.3579 | 5 | 2 | 27 | 95.41 | |
CC(N1SC(=O)N=C1)C(C)(O)C#N | CC(n1cnc(=O)s1)C(C)(O)C#N | false | CCC(C)(C)C(C)C1CCC(C)C1 | O=c1nc[nH]s1 | 199.235 | 47.3218 | 0.14038 | 6 | 1 | 22 | 78.91 |
CC1N=CC2=C1NS(=O)(=O)C(=C)O2 | C=C1OC2=C(NS1(=O)=O)C(C)N=C2 | false | CC1CCC2CC(C)C(C)(C)CC12 | C=C1OC2=C(CN=C2)NS1(=O)=O | 200.219 | 47.2605 | 0.0917 | 4 | 1 | 21 | 67.76 |
OC12CCC3NC1S(=O)(=O)C3CC2 | O=S1(=O)C2CCC3(O)CCC2NC31 | false | CC12CCC3CC1C(C)(C)C3CC2 | O=S1(=O)C2CCC3CCC2NC31 | 203.263 | 46.8373 | -0.6136 | 4 | 2 | 26 | 66.4 |
CCC=C(CCNC(N)=S)CC#C | C#CCC(=CCC)CCNC(N)=S | false | CCCC(CCC)CCCC(C)C | 196.319 | 61.2291 | 1.5694 | 1 | 2 | 29 | 38.05 | |
CC(=O)N1CC2(CCC2)N(N)C1=S | CC(=O)N1CC2(CCC2)N(N)C1=S | true | CC(C)C1CC2(CCC2)C(C)C1C | S=C1NCC2(CCC2)N1 | 199.279 | 52.5934 | 0.2318 | 3 | 1 | 26 | 49.57 |
NS(=O)(=O)N1CC1C1CC(O)CO1 | NS(=O)(=O)N1CC1C1CC(O)CO1 | true | CC1CCC(C2CC2C(C)(C)C)C1 | C1COC(C2CN2)C1 | 208.239 | 43.965 | -1.9761 | 4 | 2 | 25 | 92.63 |
O=S1(=O)CC2OC3CC1NC1C3C21 | O=S1(=O)CC2OC3CC1NC1C3C21 | true | CC1(C)CC2CC3CC1CC1C3C21 | O=S1(=O)CC2OC3CC1NC1C3C21 | 201.247 | 44.7565 | -0.8838 | 4 | 1 | 24 | 55.4 |
CCC1=CC2=C(CO)SN=C2OC1 | CCC1=Cc2c(nsc2CO)OC1 | false | CCC1CCC2CCC(CC)C2C1 | C1=Cc2csnc2OC1 | 197.259 | 51.7998 | 1.8212 | 4 | 1 | 24 | 42.35 |
CC1C2=C(C=NS2)C(C#N)=C1C#C | C#CC1=C(C#N)c2cnsc2C1C | false | CCC1C(C)C2CCCC2C1CC | C1=Cc2cnsc2C1 | 186.239 | 51.895 | 2.17058 | 3 | 0 | 19 | 36.68 |
CCN(C)C(=S)NN=CCC(C)=C | C=C(C)CC=NNC(=S)N(C)CC | false | CCC(C)C(C)CCCCC(C)C | 199.323 | 61.9607 | 1.7646 | 2 | 1 | 30 | 27.63 | |
NC1CC11CCC=NNC(=S)NC1 | NC1CC12CCC=NNC(=S)NC2 | false | CC1CCCCCC2(CC1)CC2C | S=C1NCC2(CCC=NN1)CC2 | 198.295 | 56.4878 | -0.0525 | 3 | 3 | 27 | 62.44 |
NS(=O)(=O)C(C=C)C12CC1COC2 | C=CC(C12COCC1C2)S(N)(=O)=O | false | CCC(C(C)(C)C)C12CCCC1C2 | C1OCC2CC12 | 203.263 | 48.4512 | -0.134 | 3 | 1 | 26 | 69.39 |
CC1=CN=C(N1)OCC1=CSN=C1 | Cc1cnc(OCc2cnsc2)[nH]1 | false | CC1CCC(CCC2CCCC2)C1 | c1c[nH]c(OCc2cnsc2)n1 | 195.247 | 49.7707 | 1.75362 | 4 | 1 | 22 | 50.8 |
NC(CCC1CCO1)C1=CSN=C1 | NC(CCC1CCO1)c1cnsc1 | false | CC(CCC1CCC1)C1CCCC1 | c1nscc1CCCC1CCO1 | 198.291 | 52.6334 | 1.712 | 4 | 1 | 27 | 48.14 |
CC1=C(SN=C1C1CC(O)C1)C=C | C=Cc1snc(C2CC(O)C2)c1C | false | CCC1CCC(C2CC(C)C2)C1C | c1cc(C2CCC2)ns1 | 195.287 | 54.9238 | 2.33282 | 3 | 1 | 26 | 33.12 |
CC1=C(CCC1O)S(=O)(=O)OC=C | C=COS(=O)(=O)C1=C(C)C(O)CC1 | false | CCCC(C)(C)C1CCC(C)C1C | C1=CCCC1 | 204.247 | 48.1426 | 0.905 | 4 | 1 | 25 | 63.6 |
CC1=CC2CC3C1(O2)C=CS3(=O)=O | CC1=CC2CC3C1(C=CS3(=O)=O)O2 | false | CC1CC2CC3C(C)(C)CCC13C2 | O=S1(=O)C=CC23C=CC(CC21)O3 | 198.243 | 47.8258 | 0.7847 | 3 | 0 | 23 | 43.37 |
O=S(=O)(C=CC1=CC2CC1C2)C#N | N#CS(=O)(=O)C=CC1=CC2CC1C2 | false | CCC(C)(C)CCC1CC2CC1C2 | C1=CC2CC1C2 | 195.243 | 47.9698 | 1.36218 | 3 | 0 | 22 | 57.93 |
CCC(=O)C(C)=CS(=O)(=O)COC | CCC(=O)C(C)=CS(=O)(=O)COC | true | CCCC(C)(C)CC(C)C(C)CC | 206.263 | 49.8508 | 0.888 | 4 | 0 | 27 | 60.44 | |
CCC(C=CS(=O)(=O)OC)=CC#N | CCC(C=CS(=O)(=O)OC)=CC#N | true | CCCC(CC)CCC(C)(C)CC | 201.247 | 49.0558 | 1.33628 | 4 | 0 | 24 | 67.16 | |
CCC12CC(C)(C1)C=C(C)S2(=O)=O | CCC12CC(C)(C=C(C)S1(=O)=O)C2 | false | CCC12CC(C)(CC(C)C1(C)C)C2 | O=S1(=O)C=CC2CC1C2 | 200.303 | 53.0398 | 2.2675 | 2 | 0 | 29 | 34.14 |
NC1=C2C=NNC(CC=C)C2=CS1 | C=CCC1NN=Cc2c1csc2N | false | CCCC1CCCC2C(C)CCC12 | C1=NNCc2cscc21 | 193.275 | 57.0161 | 1.8846 | 4 | 2 | 24 | 50.41 |
CNCC1COS(=O)(=O)C1C1CN1 | CNCC1COS(=O)(=O)C1C1CN1 | true | CCCC1CCC(C)(C)C1C1CC1 | O=S1(=O)OCCC1C1CN1 | 206.267 | 47.8672 | -1.4776 | 5 | 2 | 27 | 77.34 |
CN(OS(=O)(=O)C(C)=CCO)C=N | CC(=CCO)S(=O)(=O)ON(C)C=N | false | CCCC(C)C(C)(C)CC(C)CC | 208.239 | 47.3943 | -0.31723 | 5 | 2 | 25 | 90.69 | |
CC(O)CC1(CC1)N1SC=CC1=N | CC(O)CC1(n2sccc2=N)CC1 | false | CC(C)CC1(C2CCCC2C)CC1 | N=c1ccsn1C1CC1 | 198.291 | 51.6695 | 1.28907 | 4 | 2 | 27 | 49.01 |
ON(C=N)C1=CC(O)=C(Cl)C(O)=C1 | N=CN(O)c1cc(O)c(Cl)c(O)c1 | false | CCC(C)C1CC(C)C(C)C(C)C1 | c1ccccc1 | 202.597 | 47.8308 | 1.55387 | 4 | 4 | 20 | 87.78 |
CC1=CS(=O)(=O)CCC11CC=CC1 | CC1=CS(=O)(=O)CCC12CC=CC2 | false | CC1CC(C)(C)CCC12CCCC2 | O=S1(=O)C=CC2(CC=CC2)CC1 | 198.287 | 52.9678 | 2.0451 | 2 | 0 | 27 | 34.14 |
CC1NS(=O)(=O)C2(NC=O)C(O)C12 | CC1NS(=O)(=O)C2(NC=O)C(O)C12 | true | CCCC12C(C)C1C(C)CC2(C)C | O=S1(=O)NCC2CC21 | 206.223 | 42.945 | -2.2591 | 4 | 3 | 23 | 95.5 |
OC1C2CC(C1C#N)S(=O)(=O)NN2 | N#CC1C(O)C2CC1S(=O)(=O)NN2 | false | CCC1C(C)C2CCC(C)(C)C1C2 | O=S1(=O)NNC2CCC1C2 | 203.223 | 42.494 | -1.93442 | 5 | 3 | 22 | 102.22 |
CC1NC(=S)NC2CC3CCC1C23 | CC1NC(=S)NC2CC3CCC1C32 | false | CC1CC(C)C2CCC3CC(C1)C32 | S=C1NCC2CCC3CC(N1)C23 | 196.319 | 56.4404 | 1.2673 | 1 | 2 | 29 | 24.06 |
CNCS(=O)(=O)C(C)C1CC(=O)O1 | CNCS(=O)(=O)C(C)C1CC(=O)O1 | true | CCCC(C)(C)C(C)C1CC(C)C1 | O=C1CCO1 | 207.251 | 46.8055 | -0.7179 | 5 | 1 | 26 | 72.47 |
CCC(=O)NC1=NSC2=C1NCC2 | CCC(=O)Nc1nsc2c1NCC2 | false | CCC(C)CC1CCC2CCCC21 | c1nsc2c1NCC2 | 197.263 | 53.2284 | 1.4596 | 4 | 2 | 24 | 54.02 |
CC12COC(=O)S(=O)(=O)C(=C)C1O2 | C=C1C2OC2(C)COC(=O)S1(=O)=O | false | CC1CCC2(C)CC2C(C)C1(C)C | C=C1C2OC2COC(=O)S1(=O)=O | 204.203 | 42.6858 | 0.2226 | 5 | 0 | 21 | 72.97 |
CC#CC(C)(CC(C)=O)S(N)(=O)=O | CC#CC(C)(CC(C)=O)S(N)(=O)=O | true | CCCC(C)(CC(C)C)C(C)(C)C | 203.263 | 50.2602 | 0.036 | 3 | 1 | 26 | 77.23 | |
CNC1C2COC11CCC2S1(=O)=O | CNC1C2COC13CCC2S3(=O)=O | false | CCC1C2CCC13CCC2C3(C)C | O=S1(=O)C2CCC13CC2CO3 | 203.263 | 46.9625 | -0.4921 | 4 | 1 | 26 | 55.4 |
CNN1C(C)=C(O)C(=O)C(Cl)=C1C | CNn1c(C)c(O)c(=O)c(Cl)c1C | false | CCC1C(C)C(C)C(C)C(C)C1C | O=c1cc[nH]cc1 | 202.641 | 52.1355 | 0.99744 | 4 | 2 | 24 | 54.26 |
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