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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
C1C=NN2CC=C(C12)C1=NC=CS1 | C1=NN2CC=C(c3nccs3)C2C1 | false | C1CCC(C2CCC3CCCC32)C1 | C1=NN2CC=C(c3nccs3)C2C1 | 191.259 | 53.694 | 1.6002 | 4 | 0 | 22 | 28.49 |
N=C1SN=C2C3NC4COC3C4N12 | N=c1snc2n1C1C3COC1C2N3 | false | CC1CCC2C3CC4CCC3C4C12 | N=c1snc2n1C1C3COC1C2N3 | 196.235 | 44.4004 | -0.60953 | 6 | 2 | 21 | 62.93 |
CCN1CC2C1CN=C1SC=CN21 | CCN1CC2C1CN=C1SC=CN12 | false | CCC1CC2C3CCCC3CCC12 | C1=CN2C(=NCC3NCC32)S1 | 195.291 | 55.695 | 0.9487 | 4 | 0 | 26 | 18.84 |
CCC(C(C)=O)C1=CC(Cl)=C(O)S1 | CCC(C(C)=O)c1cc(Cl)c(O)s1 | false | CCC(C(C)C)C1CC(C)C(C)C1 | c1ccsc1 | 218.705 | 54.7068 | 3.1897 | 3 | 1 | 24 | 37.3 |
CC1=C(NC(N)=S)C=NN=CCC1 | CC1=C(NC(N)=S)C=NN=CCC1 | true | CC(C)CC1CCCCCCC1C | C1=CCCC=NN=C1 | 196.279 | 58.8391 | 0.944 | 3 | 2 | 25 | 62.77 |
CN1CCC(N)CC2=C(C1)C=CS2 | CN1CCC(N)Cc2sccc2C1 | false | CC1CCC(C)CC2CCCC2C1 | c1cc2c(s1)CCCCNC2 | 196.319 | 56.9494 | 1.4534 | 3 | 1 | 29 | 29.26 |
ON1CS(=O)(=O)CC(=O)CNN=C1 | O=C1CNN=CN(O)CS(=O)(=O)C1 | false | CC1CCCCC(C)CC(C)(C)C1 | O=C1CNN=CNCS(=O)(=O)C1 | 207.211 | 43.781 | -1.8345 | 7 | 2 | 22 | 99.07 |
C=C1OC2CCNC2S(=O)(=O)C1=O | C=C1OC2CCNC2S(=O)(=O)C1=O | true | CC1CC2CCCC2C(C)(C)C1C | C=C1OC2CCNC2S(=O)(=O)C1=O | 203.219 | 44.3475 | -0.8403 | 5 | 1 | 22 | 72.47 |
S=C1NOC2(CC2CC=CN1)C#N | N#CC12CC1CC=CNC(=S)NO2 | false | CCC12CCC(C)CCCCC1C2 | S=C1NC=CCC2CC2ON1 | 195.247 | 50.1624 | 0.58178 | 3 | 2 | 22 | 57.08 |
O=S1(=O)CC23CN2C=NNC3C=C1 | O=S1(=O)C=CC2NN=CN3CC23C1 | false | CC1(C)CCC2CCCC3CC23C1 | O=S1(=O)C=CC2NN=CN3CC23C1 | 199.235 | 47.7795 | -1.102 | 5 | 1 | 22 | 61.54 |
CON1CCC(C#CCN)S1(=O)=O | CON1CCC(C#CCN)S1(=O)=O | true | CCCCC1CCC(CC)C1(C)C | O=S1(=O)CCCN1 | 204.251 | 47.8702 | -1.086 | 4 | 1 | 25 | 72.63 |
CC1C2COC(=C)N(C=N)C(=S)N12 | C=C1OCC2C(C)N2C(=S)N1C=N | false | CCC1C(C)CCC2C(C)C2C1C | C=C1NC(=S)N2CC2CO1 | 197.263 | 53.4017 | 0.75447 | 3 | 1 | 24 | 39.33 |
CCC=C(C)C1=C(SC=C1)C=CO | CCC=C(C)c1ccsc1C=CO | false | CCCC(C)C1CCCC1CCC | c1ccsc1 | 194.299 | 59.9238 | 4.0901 | 2 | 1 | 27 | 20.23 |
CC1=CC=CC(CN)=CNS1(=O)=O | CC1=CC=CC(CN)=CNS1(=O)=O | true | CCC1CCCC(C)C(C)(C)CC1 | O=S1(=O)C=CC=CC=CN1 | 200.263 | 52.0899 | 0.222 | 3 | 2 | 25 | 72.19 |
OCC1CCCN(C1)C1=NSN=N1 | OCC1CCCN(c2nnsn2)C1 | false | CCC1CCCC(C2CCCC2)C1 | C1CCN(c2nnsn2)CC1 | 200.267 | 49.7268 | 0.1418 | 6 | 1 | 25 | 62.14 |
ONC=CC1=CSC(NC=NO)=C1 | ON=CNc1cc(C=CNO)cs1 | false | CCCCC1CCC(CCCC)C1 | c1ccsc1 | 199.235 | 52.1764 | 1.527 | 5 | 4 | 22 | 76.88 |
NC(=S)NCCC1CNC2CNC12 | NC(=S)NCCC1CNC2CNC12 | true | CC(C)CCCC1CCC2CCC12 | C1CC2NCC2N1 | 200.311 | 56.4765 | -1.2305 | 3 | 4 | 29 | 62.11 |
CN1CC1C1(O)C=CC(=O)S1(=O)=O | CN1CC1C1(O)C=CC(=O)S1(=O)=O | true | CC1CC1C1(C)CCC(C)C1(C)C | O=C1C=CC(C2CN2)S1(=O)=O | 203.219 | 44.4346 | -1.4998 | 5 | 1 | 22 | 74.45 |
CC(C)(CO)CC=CC1=CSN=C1 | CC(C)(CO)CC=Cc1cnsc1 | false | CCC(C)(C)CCCC1CCCC1 | c1cnsc1 | 197.303 | 56.6318 | 2.5649 | 3 | 1 | 28 | 33.12 |
CC1OC2C3CCC(OS1(=O)=O)C23 | CC1OC2C3CCC(OS1(=O)=O)C32 | false | CC1CC2C3CCC(CC1(C)C)C32 | O=S1(=O)COC2C3CCC(O1)C32 | 204.247 | 44.3418 | 0.486 | 4 | 0 | 25 | 52.6 |
OCCC1=CC(=CS1)C(O)CC=C | C=CCC(O)c1csc(CCO)c1 | false | CCCC1CCC(C(C)CCC)C1 | c1ccsc1 | 198.287 | 54.8826 | 1.8924 | 3 | 2 | 27 | 40.46 |
OS(=O)(=O)C1OC(C=C)C2CC1C2 | C=CC1OC(S(=O)(=O)O)C2CC1C2 | false | CCC1CC(C(C)(C)C)C2CC1C2 | C1OCC2CC1C2 | 204.247 | 46.6206 | 0.8113 | 3 | 1 | 25 | 63.6 |
NCC1=NSC2=C1NC(=S)NCC2 | NCc1nsc2c1NC(=S)NCC2 | false | CCC1CCC2CCCC(C)CC12 | S=C1NCCc2sncc2N1 | 214.319 | 57.9328 | 0.4443 | 4 | 3 | 23 | 62.97 |
CC1=CN2CCN=C2C1S(C)(=O)=O | CC1=CN2CCN=C2C1S(C)(=O)=O | true | CC1CC2CCCC2C1C(C)(C)C | C1=CN2CCN=C2C1 | 200.263 | 51.3968 | 0.0311 | 4 | 0 | 25 | 49.74 |
CNC(NC1=CNC(=O)S1)=CC=O | CNC(=CC=O)Nc1c[nH]c(=O)s1 | false | CCCC(CC)CC1CCC(C)C1 | O=c1[nH]ccs1 | 199.235 | 51.7691 | 0.108 | 5 | 3 | 22 | 73.99 |
CC(=O)COS(=O)(=O)N1C=CN=C1 | CC(=O)COS(=O)(=O)n1ccnc1 | false | CC(C)CCC(C)(C)C1CCCC1 | c1c[nH]cn1 | 204.207 | 43.1778 | -0.4184 | 6 | 0 | 21 | 78.26 |
CN1N=C2SN=CC2=C1C(=O)CO | Cn1nc2sncc2c1C(=O)CO | false | CCC(C)C1C(C)CC2CCCC21 | c1nsc2n[nH]cc12 | 197.219 | 47.8023 | 0.2048 | 6 | 1 | 20 | 68.01 |
C=NOC(C#N)C(=C)C1=CSN=C1 | C=NOC(C#N)C(=C)c1cnsc1 | false | CCCC(CC)C(C)C1CCCC1 | c1cnsc1 | 193.231 | 51.183 | 1.68068 | 5 | 0 | 20 | 58.27 |
NC1=C(OC2=CSC(C=O)=C12)C=C | C=Cc1oc2csc(C=O)c2c1N | false | CCC1CC2CCC(CC)C2C1C | c1cc2cscc2o1 | 193.227 | 53.9819 | 2.532 | 4 | 1 | 20 | 56.23 |
CN1C=C2C3CS(=O)(=O)C(N3)C2=C1 | Cn1cc2c(c1)C1NC2CS1(=O)=O | false | CC1CC2C3CC(C2C1)C(C)(C)C3 | O=S1(=O)CC2NC1c1c[nH]cc12 | 198.247 | 47.8175 | 0.0964 | 4 | 1 | 23 | 51.1 |
CC=CC(C(N)=O)C1=NSC=C1Cl | CC=CC(C(N)=O)c1nscc1Cl | false | CCCC(C(C)C)C1CCCC1C | c1cnsc1 | 216.693 | 53.8734 | 1.9415 | 3 | 1 | 22 | 55.98 |
C=CN=CNC1C2CS(=O)(=O)NC12 | C=CN=CNC1C2CS(=O)(=O)NC21 | false | CCCCCC1C2CC(C)(C)CC12 | O=S1(=O)CC2CC2N1 | 201.251 | 49.8132 | -0.9522 | 3 | 2 | 24 | 70.56 |
COC1=C(C)C2=CON=C2S1(=O)=O | COC1=C(C)c2conc2S1(=O)=O | false | CCC1C(C)C2CCCC2C1(C)C | O=S1(=O)C=Cc2conc21 | 201.203 | 43.2918 | 0.7968 | 5 | 0 | 20 | 69.4 |
O=S1(=O)CN=C(N1)C1=CCCCC1 | O=S1(=O)CN=C(C2=CCCCC2)N1 | false | CC1(C)CCC(C2CCCCC2)C1 | O=S1(=O)CN=C(C2=CCCCC2)N1 | 200.263 | 50.9085 | 0.7758 | 3 | 1 | 25 | 58.53 |
OS(=O)(=O)C=C1NN=CCCC1=O | O=C1CCC=NNC1=CS(=O)(=O)O | false | CC1CCCCCC1CC(C)(C)C | C=C1NN=CCCC1=O | 204.207 | 45.5003 | -0.3461 | 5 | 2 | 21 | 95.83 |
CC1C(C#N)C(=O)C1C1=NSC=N1 | CC1C(C#N)C(=O)C1c1ncsn1 | false | CCC1C(C)C(C2CCCC2)C1C | O=C1CCC1c1ncsn1 | 193.231 | 45.924 | 0.98028 | 5 | 0 | 20 | 66.64 |
CC(N)CC1=CSC(C)=C1C(C)N | Cc1scc(CC(C)N)c1C(C)N | false | CC(C)CC1CCC(C)C1C(C)C | c1ccsc1 | 198.335 | 59.0118 | 1.96592 | 3 | 2 | 31 | 52.04 |
CC1CC1S(=O)(=O)N(C)C=NC=O | CC1CC1S(=O)(=O)N(C)C=NC=O | true | CCCCC(C)C(C)(C)C1CC1C | C1CC1 | 204.251 | 48.8078 | -0.1589 | 3 | 0 | 25 | 66.81 |
CC1NS(=O)(=O)C2OC2C2NC12C | CC1NS(=O)(=O)C2OC2C2NC12C | true | CC1CC(C)(C)C2CC2C2CC12C | O=S1(=O)NCC2NC2C2OC21 | 204.251 | 45.5072 | -1.2367 | 4 | 2 | 25 | 80.64 |
NS(=O)(=O)C1C(CC#N)C1OC=C | C=COC1C(CC#N)C1S(N)(=O)=O | false | CCCC1C(CCC)C1C(C)(C)C | C1CC1 | 202.235 | 45.6852 | -0.28432 | 4 | 1 | 23 | 93.18 |
C#CC1=NSC2=C1SN=C2C1CC1 | C#Cc1nsc2c(C3CC3)nsc12 | false | CCC1CCC2C1CCC2C1CC1 | c1nsc2c(C3CC3)nsc12 | 206.295 | 55.202 | 2.6115 | 4 | 0 | 19 | 25.78 |
CCNC1C(=O)C(=O)C2=CSN=C12 | CCNC1C(=O)C(=O)c2csnc21 | false | CCCC1C(C)C(C)C2CCCC12 | O=C1Cc2nscc2C1=O | 196.231 | 47.8692 | 0.5591 | 5 | 1 | 21 | 59.06 |
OC1C2OCC=C2N2C(=N)SC=C12 | N=c1scc2n1C1=CCOC1C2O | false | CC1CCC2C(C)C3CCCC3C12 | N=c1scc2n1C1=CCOC1C2 | 196.231 | 47.1365 | 0.31577 | 5 | 2 | 21 | 58.24 |
COC1=CSC(N1)=NC1CC(O)C1 | COc1csc(=NC2CC(O)C2)[nH]1 | false | CCC1CCC(CC2CC(C)C2)C1 | c1csc(=NC2CCC2)[nH]1 | 200.263 | 49.8135 | 0.5088 | 4 | 2 | 25 | 57.61 |
NCC1CNCC1C1=C(O)SC=C1 | NCC1CNCC1c1ccsc1O | false | CCC1CCCC1C1CCCC1C | c1cc(C2CCNC2)cs1 | 198.291 | 54.1389 | 0.7154 | 4 | 3 | 27 | 58.28 |
CC=C1C=CN2N=CC(Cl)=C2N=C1 | CC=C1C=Cn2ncc(Cl)c2N=C1 | false | CCC1CCC2CCC(C)C2CC1 | C=C1C=Cn2nccc2N=C1 | 193.637 | 54.476 | 2.6694 | 3 | 0 | 21 | 30.18 |
CC1(N)CC(C1)C1=NC=C(S1)C=C | C=Cc1cnc(C2CC(C)(N)C2)s1 | false | CCC1CCC(C2CC(C)(C)C2)C1 | c1csc(C2CCC2)n1 | 194.303 | 56.7724 | 2.3809 | 3 | 1 | 27 | 38.91 |
CC1=C(CCCN=CNO)C=NS1 | Cc1sncc1CCCN=CNO | false | CCCCCCCC1CCCC1C | c1cnsc1 | 199.279 | 53.4532 | 1.39122 | 4 | 2 | 26 | 57.51 |
CC=CC=C1OCC(=CC)S1(=O)=O | CC=CC=C1OCC(=CC)S1(=O)=O | true | CCCCC1CCC(CC)C1(C)C | C=C1COC(=C)S1(=O)=O | 200.259 | 51.5258 | 1.7527 | 3 | 0 | 25 | 43.37 |
CC(O)=C(C)C1=COC2=C1SC=C2 | CC(O)=C(C)c1coc2ccsc12 | false | CC(C)C(C)C1CCC2CCCC21 | c1cc2sccc2o1 | 194.255 | 54.9878 | 3.8032 | 3 | 1 | 23 | 33.37 |
CS(=O)(=O)C1NCC2=C1C=CCO2 | CS(=O)(=O)C1NCC2=C1C=CCO2 | true | CC(C)(C)C1CCC2CCCCC21 | C1=CC2=C(CNC2)OC1 | 201.247 | 48.7525 | -0.1992 | 4 | 1 | 24 | 55.4 |
NC(=N)C1NC(=S)N2CCOC2=C1 | N=C(N)C1C=C2OCCN2C(=S)N1 | false | CC(C)C1CC(C)C2CCCC2C1 | S=C1NCC=C2OCCN12 | 198.251 | 52.1768 | -0.64733 | 3 | 3 | 23 | 74.37 |
CC1=CC(OC1)C(=O)NS(N)(=O)=O | CC1=CC(C(=O)NS(N)(=O)=O)OC1 | false | CC1CCC(C(C)CC(C)(C)C)C1 | C1=CCOC1 | 206.223 | 44.7469 | -1.3488 | 4 | 2 | 23 | 98.49 |
CS(=O)(=O)OCCC=CCC=NN | CS(=O)(=O)OCCC=CCC=NN | true | CCCCCCCCCC(C)(C)C | 206.267 | 51.8492 | 0.2435 | 5 | 1 | 27 | 81.75 | |
NS(=O)(=O)C1C2C3C2C2OC3C12O | NS(=O)(=O)C1C2C3C2C2OC3C21O | false | CC(C)(C)C1C2C3C2C2CC3C21C | C1C2C3OC2C2C1C32 | 203.219 | 40.976 | -1.9686 | 4 | 2 | 22 | 89.62 |
OS(=O)(=O)C1COC2CNCCC12 | O=S(=O)(O)C1COC2CNCCC21 | false | CC(C)(C)C1CCC2CCCCC21 | C1CC2CCOC2CN1 | 207.251 | 46.0533 | -0.7489 | 4 | 2 | 26 | 75.63 |
CNC1=CSC(=C1C)C(C)(O)CO | CNc1csc(C(C)(O)CO)c1C | false | CCC1CCC(C(C)(C)CC)C1C | c1ccsc1 | 201.291 | 55.2593 | 1.29802 | 4 | 3 | 28 | 52.49 |
CCCC1(CC1CN)NS(C)(=O)=O | CCCC1(NS(C)(=O)=O)CC1CN | false | CCCC1(CC(C)(C)C)CC1CC | C1CC1 | 206.311 | 52.7799 | 0.0531 | 3 | 2 | 31 | 72.19 |
NS(=O)(=O)C1=COCC(=O)NC1=C | C=C1NC(=O)COC=C1S(N)(=O)=O | false | CC1CCCC(C(C)(C)C)C(C)C1 | C=C1C=COCC(=O)N1 | 204.207 | 44.4249 | -1.2236 | 4 | 2 | 21 | 98.49 |
ClC1=CC=CC(NN2C=NC=N2)=C1 | Clc1cccc(Nn2cncn2)c1 | false | CC1CCCC(CC2CCCC2)C1 | c1ccc(Nn2cncn2)cc1 | 194.625 | 50.4947 | 1.8067 | 4 | 1 | 20 | 42.74 |
NN1C(=N)SC2=C1N1CC1C=CO2 | N=c1sc2c(n1N)N1CC1C=CO2 | false | CC1CC2CCCC3CC3C2C1C | N=c1[nH]c2c(s1)OC=CC1CN21 | 196.235 | 49.2161 | -0.16243 | 6 | 2 | 21 | 67.04 |
CC(=N)N(O)C(=S)NC1=CCCO1 | CC(=N)N(O)C(=S)NC1=CCCO1 | true | CC(C)C(C)C(C)CC1CCCC1 | C1=COCC1 | 201.251 | 51.4119 | 0.81097 | 4 | 3 | 24 | 68.58 |
OS(=O)(=O)CN1C2CCC1C1CC21 | O=S(=O)(O)CN1C2CCC1C1CC12 | false | CC(C)(C)CC1C2CCC1C1CC21 | C1CC2NC1C1CC21 | 203.263 | 46.6616 | 0.3144 | 3 | 1 | 26 | 57.61 |
N#CC1=CSC(CC2CN2)=C1C#N | N#Cc1csc(CC2CN2)c1C#N | false | CCC1CCC(CC2CC2)C1CC | c1csc(CC2CN2)c1 | 189.243 | 49.2437 | 1.00576 | 4 | 1 | 20 | 69.52 |
CN(CC(CC#N)NC=N)C(N)=S | CN(CC(CC#N)NC=N)C(N)=S | true | CCCC(CCC)CC(C)C(C)C | 199.283 | 55.3528 | -0.35925 | 3 | 3 | 26 | 88.93 | |
N=C(CC#N)N(C=O)C1=CSN=C1 | N#CCC(=N)N(C=O)c1cnsc1 | false | CCCC(C)C(CC)C1CCCC1 | c1cnsc1 | 194.219 | 48.6137 | 0.99685 | 5 | 1 | 19 | 80.84 |
CC1(C)C(NS1(=O)=O)C1CC(=O)C1 | CC1(C)C(C2CC(=O)C2)NS1(=O)=O | false | CC1CC(C2CC(C)(C)C2(C)C)C1 | O=C1CC(C2CS(=O)(=O)N2)C1 | 203.263 | 47.6535 | 0.0457 | 3 | 1 | 26 | 63.24 |
O=C1CC2(CC=COS(=O)(=O)C2)O1 | O=C1CC2(CC=COS(=O)(=O)C2)O1 | true | CC1CC2(CCCCC(C)(C)C2)C1 | O=C1CC2(CC=COS(=O)(=O)C2)O1 | 204.203 | 42.0688 | -0.0641 | 5 | 0 | 21 | 69.67 |
CC=CCC(C=O)N=C1NC=NS1 | CC=CCC(C=O)N=c1[nH]cns1 | false | CCCCC(CC)CC1CCCC1 | N=c1[nH]cns1 | 197.263 | 51.3107 | 0.9056 | 4 | 1 | 24 | 58.11 |
NC1CCCNCC2=C1SC(=O)O2 | NC1CCCNCc2oc(=O)sc21 | false | CC1CC2CCCCCC(C)C2C1 | O=c1oc2c(s1)CCCCNC2 | 200.263 | 50.7241 | 0.5845 | 5 | 2 | 25 | 68.26 |
COC(C)C1=C2C(C)OCC2=NS1 | COC(C)c1snc2c1C(C)OC2 | false | CCC(C)C1CCC2CCC(C)C21 | c1snc2c1COC2 | 199.275 | 50.742 | 2.4417 | 4 | 0 | 26 | 31.35 |
CNC(C1CC1)C1(O)CCS1(=O)=O | CNC(C1CC1)C1(O)CCS1(=O)=O | true | CCC(C1CC1)C1(C)CCC1(C)C | O=S1(=O)CCC1CC1CC1 | 205.279 | 48.9253 | -0.5085 | 4 | 2 | 28 | 66.4 |
NC1=C(N)C=C(O1)C1=CC(=O)SN1 | Nc1cc(-c2cc(=O)s[nH]2)oc1N | false | CC1CCC(C2CC(C)C(C)C2)C1 | O=c1cc(-c2ccco2)[nH]s1 | 197.219 | 51.4665 | 0.8608 | 5 | 3 | 20 | 98.04 |
CC=CC=CC1=C(NN)C(=O)SN1 | CC=CC=Cc1[nH]sc(=O)c1NN | false | CCCCCC1CCC(C)C1CC | O=c1cc[nH]s1 | 197.263 | 56.5978 | 1.3113 | 4 | 3 | 24 | 70.91 |
CC1C2N1CC1=C(N)SC(CN)=C21 | CC1C2c3c(CN)sc(N)c3CN12 | false | CCC1CC(C)C2CC3C(C)C3C12 | c1scc2c1CN1CC21 | 195.291 | 54.3688 | 1.0478 | 4 | 2 | 26 | 55.05 |
C=C1C2NCC2C=C1C1=CC=CS1 | C=C1C(c2cccs2)=CC2CNC12 | false | CC1C2CCC2CC1C1CCCC1 | C=C1C(c2cccs2)=CC2CNC12 | 189.283 | 56.7167 | 2.2893 | 2 | 1 | 24 | 12.03 |
O=CC1(CCC2CN2)CS(=O)(=O)C1 | O=CC1(CCC2CN2)CS(=O)(=O)C1 | true | CCC1(CCC2CC2)CC(C)(C)C1 | O=S1(=O)CC(CCC2CN2)C1 | 203.263 | 48.1755 | -0.6479 | 4 | 1 | 26 | 73.15 |
CN(C)C1C2NC2CN(N)S1(=O)=O | CN(C)C1C2NC2CN(N)S1(=O)=O | true | CC(C)C1C2CC2CC(C)C1(C)C | O=S1(=O)CC2NC2CN1 | 206.271 | 47.9999 | -2.2664 | 5 | 2 | 27 | 88.58 |
COC1=NS(=O)(=O)C(=C)N1C(N)=O | C=C1N(C(N)=O)C(OC)=NS1(=O)=O | false | CCC1CC(C)(C)C(C)C1C(C)C | C=C1NC=NS1(=O)=O | 205.195 | 43.9262 | -0.8159 | 4 | 1 | 20 | 102.06 |
CC1=CC2=C(S1)C=C1N2SNC1=O | Cc1cc2c(cc3c(=O)[nH]sn32)s1 | false | CC1CC2CC3C(C)CCC3C2C1 | O=c1[nH]sn2c1cc1sccc12 | 210.283 | 56.0147 | 2.21222 | 4 | 1 | 19 | 37.27 |
CC1(C)CS(=O)(=O)OC1C=NN=C | C=NN=CC1OS(=O)(=O)CC1(C)C | false | CCCCC1CC(C)(C)CC1(C)C | O=S1(=O)CCCO1 | 204.251 | 50.4818 | 0.4276 | 5 | 0 | 25 | 68.09 |
C#CCCC1CN=C2N=CSN2O1 | C#CCCC1CN=C2N=CSN2O1 | true | CCCCC1CCC2CCCC2C1 | C1=NC2=NCCON2S1 | 195.247 | 53.164 | 1.0617 | 5 | 0 | 22 | 37.19 |
CC(O)CC1(CNC(N)=S)NC1C | CC(O)CC1(CNC(N)=S)NC1C | true | CC(C)CCC1(CC(C)C)CC1C | C1CN1 | 203.311 | 56.4146 | -0.679 | 3 | 4 | 30 | 80.22 |
NCC1OC2=C(OC1CO)C=NS2 | NCC1Oc2sncc2OC1CO | false | CCC1CC2CCCC2CC1CC | c1nsc2c1OCCO2 | 202.235 | 47.0862 | -0.3975 | 6 | 2 | 23 | 77.6 |
CC1COS(=O)(=O)C1(C)C1CC1O | CC1COS(=O)(=O)C1(C)C1CC1O | true | CC1CC1C1(C)C(C)CCC1(C)C | O=S1(=O)OCCC1C1CC1 | 206.263 | 46.5546 | 0.122 | 4 | 1 | 27 | 63.6 |
CC1C=COC1CN(O)C(=S)NN | CC1C=COC1CN(O)C(=S)NN | true | CCC(C)C(C)CC1CCCC1C | C1=COCC1 | 203.267 | 51.5906 | -0.0256 | 4 | 3 | 26 | 70.75 |
OC1=C2OCC(C=C)=COC2=CS1 | C=CC1=COc2csc(O)c2OC1 | false | CCC1CCC2CCC(C)C2CC1 | C1=COc2cscc2OC1 | 196.227 | 50.3868 | 2.2948 | 4 | 1 | 21 | 38.69 |
CNC1=NC(NC=O)=C2C=CSN12 | CNc1nc(NC=O)c2ccsn12 | false | CCCC1CC(CC)C2CCCC12 | c1cc2cncn2s1 | 196.235 | 52.3024 | 1.0058 | 5 | 2 | 21 | 58.43 |
NCCC=NOCC=CS(O)(=O)=O | NCCC=NOCC=CS(=O)(=O)O | false | CCCCCCCCCC(C)(C)C | 208.239 | 48.804 | -0.2609 | 5 | 2 | 25 | 101.98 | |
C1C2=C(OC=NNC2)C2=CSN=C12 | C1=NNCC2=C(O1)c1csnc1C2 | false | C1CCC2CC3CCCC3C2CC1 | C1=NNCC2=C(O1)c1csnc1C2 | 193.231 | 50.3177 | 0.9734 | 5 | 1 | 20 | 46.51 |
C=CC1OC2=CN=CC=C2S1(=O)=O | C=CC1Oc2cnccc2S1(=O)=O | false | CCC1CC2CCCCC2C1(C)C | O=S1(=O)COc2cnccc21 | 197.215 | 46.0358 | 0.7598 | 4 | 0 | 20 | 56.26 |
CCOC(=CC)C(N)CS(O)(=O)=O | CC=C(OCC)C(N)CS(=O)(=O)O | false | CCCC(CC)C(C)CC(C)(C)C | 209.267 | 49.774 | 0.1418 | 4 | 2 | 28 | 89.62 | |
CC1C=CC2C1NCS(=O)(=O)N2O | CC1C=CC2C1NCS(=O)(=O)N2O | true | CC1CCC2C1CCC(C)(C)C2C | O=S1(=O)CNC2CC=CC2N1 | 204.251 | 46.428 | -0.4888 | 4 | 2 | 25 | 69.64 |
CCC1=C(N)SC(O)=C1NCC#C | C#CCNc1c(O)sc(N)c1CC | false | CCCCC1C(C)CC(C)C1CC | c1ccsc1 | 196.275 | 57.0969 | 1.6434 | 4 | 3 | 25 | 58.28 |
CC=CNC(=S)N(C)NC1CCC1 | CC=CNC(=S)N(C)NC1CCC1 | true | CCCCC(C)C(C)CC1CCC1 | C1CCC1 | 199.323 | 59.0854 | 1.3834 | 2 | 2 | 30 | 27.3 |
NNS(=O)(=O)CCCC1=CC=NS1 | NNS(=O)(=O)CCCc1ccns1 | false | CCC(C)(C)CCCC1CCCC1 | c1cnsc1 | 221.307 | 51.5449 | -0.1312 | 5 | 2 | 24 | 85.08 |
CC1=CC(O)C2=C1SC=C2C1CN1 | CC1=CC(O)c2c(C3CN3)csc21 | false | CC1CC(C)C2C1CCC2C1CC1 | C1=Cc2scc(C3CN3)c2C1 | 193.271 | 53.6735 | 1.8427 | 3 | 2 | 24 | 42.17 |
CC(N)C(C)(C)N1C=CC(Cl)=C1C | Cc1c(Cl)ccn1C(C)(C)C(C)N | false | CC1CCC(C(C)(C)C(C)C)C1C | c1cc[nH]c1 | 200.713 | 57.1504 | 2.53222 | 2 | 1 | 30 | 30.95 |
S=C1NC=CC23CC4OC4C2CN13 | S=C1NC=CC23CC4OC4C2CN13 | true | CC1CCCC23CC4CC4C2CC13 | S=C1NC=CC23CC4OC4C2CN13 | 194.259 | 51.0787 | 0.2299 | 2 | 1 | 23 | 27.8 |
CC(CC1CC1C)N1SC(=O)C=C1 | CC1CC1CC(C)n1ccc(=O)s1 | false | CC1CCC(C(C)CC2CC2C)C1 | O=c1ccn(CCC2CC2)s1 | 197.303 | 55.178 | 2.5169 | 3 | 0 | 28 | 22 |
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