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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
C=C1CC=C(C=CO1)C1=CC=CS1 | C=C1CC=C(c2cccs2)C=CO1 | false | CC1CCCC(C2CCCC2)CC1 | C=C1CC=C(c2cccs2)C=CO1 | 190.267 | 56.278 | 3.5792 | 2 | 0 | 23 | 9.23 |
NC(=S)NN1CC2C=CC3(O)C2C13 | NC(=S)NN1CC2C=CC3(O)C2C13 | true | CC(C)CC1CC2CCC3(C)C2C13 | C1=CC2C3NCC1C23 | 197.263 | 51.4849 | -1.0343 | 3 | 3 | 24 | 61.52 |
C=CN1CC(=O)N=CN(C=O)C1=S | C=CN1CC(=O)N=CN(C=O)C1=S | true | CCC1CCC(C)CC(CC)C1C | O=C1CNC(=S)NC=N1 | 197.219 | 50.903 | -0.2563 | 3 | 0 | 20 | 52.98 |
CN1CC(N)C2=C1N1C=CSC1=C2 | CN1CC(N)c2cc3sccn3c21 | false | CC1CC(C)C2C1CC1CCCC12 | c1cn2c3c(cc2s1)CCN3 | 193.275 | 55.4724 | 1.4504 | 4 | 1 | 24 | 33.67 |
CN1C2C3NC3C=C2C(=O)S1(=O)=O | CN1C2C(=CC3NC32)C(=O)S1(=O)=O | false | CC1C2CC3CC3C2C(C)C1(C)C | O=C1C2=CC3NC3C2NS1(=O)=O | 200.219 | 44.2725 | -1.5628 | 4 | 1 | 21 | 76.39 |
CN1C2CC(OS(C)(=O)=O)C1C2=O | CN1C2CC(OS(C)(=O)=O)C1C2=O | true | CC1C2CC(CC(C)(C)C)C1C2C | O=C1C2CCC1N2 | 205.235 | 44.6798 | -1.0134 | 5 | 0 | 24 | 63.68 |
O=C1NC2=CCNC2C2=C1N=NS2 | O=C1NC2=CCNC2c2snnc21 | false | CC1CC2CCCC2C2CCCC12 | O=C1NC2=CCNC2c2snnc21 | 194.219 | 46.2019 | -0.1903 | 5 | 2 | 19 | 66.91 |
S=C(NC1=CC(CC1)C#C)N1CC1 | C#CC1C=C(NC(=S)N2CC2)CC1 | false | CCC1CCC(CC(C)C2CC2)C1 | S=C(NC1=CCCC1)N1CC1 | 192.287 | 56.9467 | 1.1036 | 1 | 1 | 25 | 15.04 |
CC1C2CC(C=C2)N1S(=O)(=O)NN | CC1C2C=CC(C2)N1S(=O)(=O)NN | false | CCC(C)(C)C1C2CCC(C2)C1C | C1=CC2CC1CN2 | 203.267 | 48.5789 | -0.6567 | 3 | 2 | 26 | 75.43 |
CC1COC2(CC12N)C1=CC=CS1 | CC1COC2(c3cccs3)CC12N | false | CC1CCC2(C3CCCC3)CC12C | c1csc(C23CC2CCO3)c1 | 195.287 | 52.6484 | 1.7109 | 3 | 1 | 26 | 35.25 |
CC1CN(C)S(=O)(=O)NOC11CC1 | CC1CN(C)S(=O)(=O)NOC12CC2 | false | CC1CC(C)C2(CCC1(C)C)CC2 | O=S1(=O)NCCC2(CC2)ON1 | 206.267 | 46.8995 | -0.1335 | 3 | 1 | 27 | 58.64 |
S=C1NCCN1NC1CCOCC1 | S=C1NCCN1NC1CCOCC1 | true | CC1CCCC1CC1CCCCC1 | S=C1NCCN1NC1CCOCC1 | 201.295 | 54.2834 | -0.1399 | 3 | 2 | 28 | 36.53 |
CC1(COC1)C=NN=C1ON=CS1 | CC1(C=NN=c2oncs2)COC1 | false | CC1(CCCC2CCCC2)CCC1 | C(=NN=c1oncs1)C1COC1 | 199.235 | 47.361 | 0.6591 | 6 | 0 | 22 | 59.98 |
O=S1(=O)C=CC2(CN12)C1=CC=CS1 | O=S1(=O)C=CC2(c3cccs3)CN21 | false | CC1(C)CCC2(C3CCCC3)CC12 | O=S1(=O)C=CC2(c3cccs3)CN21 | 213.283 | 50.7628 | 1.1161 | 3 | 0 | 20 | 37.15 |
NC1CN(O)C(=S)NC2CC2C1O | NC1CN(O)C(=S)NC2CC2C1O | true | CC1CC(C)C(C)C2CC2CC1C | S=C1NCCCC2CC2N1 | 203.267 | 50.1034 | -1.3576 | 4 | 4 | 26 | 81.75 |
CN(OC1=CON=C1C=C)C(N)=S | C=Cc1nocc1ON(C)C(N)=S | false | CCC1CCCC1CC(C)C(C)C | c1cnoc1 | 199.235 | 51.7704 | 0.7868 | 4 | 1 | 22 | 64.52 |
CNC1=C(SC2=C1SC=N2)C(N)=O | CNc1c(C(N)=O)sc2ncsc12 | false | CCC1C(C(C)C)CC2CCCC21 | c1nc2sccc2s1 | 213.287 | 55.5616 | 1.4984 | 5 | 2 | 20 | 68.01 |
CNC(=O)C(C)C=C(C)S(C)(=O)=O | CNC(=O)C(C)C=C(C)S(C)(=O)=O | true | CCC(C)C(C)CC(C)C(C)(C)C | 205.279 | 51.8315 | 0.3169 | 3 | 1 | 28 | 63.24 | |
CNC1=C(C#N)C(Cl)=C(CC=C)S1 | C=CCc1sc(NC)c(C#N)c1Cl | false | CCCC1CC(CC)C(CC)C1C | c1ccsc1 | 212.705 | 57.4917 | 3.04338 | 3 | 1 | 22 | 35.82 |
CC=COC(C)C1=CSN(N)C1=O | CC=COC(C)c1csn(N)c1=O | false | CCCCC(C)C1CCC(C)C1C | O=c1ccs[nH]1 | 200.263 | 53.0434 | 1.2348 | 5 | 1 | 25 | 57.25 |
CN1OCC(=C)C(CC#N)S1(=O)=O | C=C1CON(C)S(=O)(=O)C1CC#N | false | CCCC1C(C)CCC(C)C1(C)C | C=C1CONS(=O)(=O)C1 | 202.235 | 45.7928 | 0.03168 | 4 | 0 | 23 | 70.4 |
CNC(=S)N1CC(=C)CC1=CC#N | C=C1CC(=CC#N)N(C(=S)NC)C1 | false | CCCC1CC(C)CC1C(C)CC | C=C1CNC(=C)C1 | 193.275 | 55.8167 | 1.16008 | 2 | 1 | 24 | 39.06 |
CCN(C)S(=O)(=O)C1=NC(=O)C=N1 | CCN(C)S(=O)(=O)C1=NC(=O)C=N1 | true | CCC(C)C(C)(C)C1CCC(C)C1 | O=C1C=NC=N1 | 203.223 | 48.1578 | -0.7651 | 4 | 0 | 22 | 79.17 |
CC1CC2=C(SC(C)=C2)C1C(C)=O | CC(=O)C1c2sc(C)cc2CC1C | false | CC1CC2CC(C)C(C(C)C)C2C1 | c1cc2c(s1)CCC2 | 194.299 | 55.346 | 2.92132 | 2 | 0 | 27 | 17.07 |
NC1C(O)C1CCCCS(N)(=O)=O | NC1C(O)C1CCCCS(N)(=O)=O | true | CC1C(C)C1CCCCC(C)(C)C | C1CC1 | 208.283 | 49.2974 | -1.2368 | 4 | 3 | 29 | 106.41 |
CC1=C(C#CCCO)S(=O)(=O)CC1 | CC1=C(C#CCCO)S(=O)(=O)CC1 | true | CCCCCC1C(C)CCC1(C)C | O=S1(=O)C=CCC1 | 200.259 | 50.5826 | 0.4647 | 3 | 1 | 25 | 54.37 |
CCC1=C2CC(N)(CCO)C2=CS1 | CCc1scc2c1CC2(N)CCO | false | CCCC1(C)CC2C(CC)CCC21 | c1scc2c1CC2 | 197.303 | 54.9692 | 1.403 | 3 | 2 | 28 | 46.25 |
CC1C=CC2=CC11CC2NC(=S)N1 | CC1C=CC2=CC13CC2NC(=S)N3 | false | CC1CC2CC3(C1)CC2CCC3C | S=C1NC2CC3(C=C2C=CC3)N1 | 192.287 | 56.3924 | 1.1075 | 1 | 2 | 25 | 24.06 |
CC1OC2C1C1=C(C2O)C(C)=NS1 | Cc1nsc2c1C(O)C1OC(C)C21 | false | CC1CCC2C1C(C)C1CC(C)C12 | c1nsc2c1CC1OCC21 | 197.259 | 48.8868 | 1.36942 | 4 | 1 | 24 | 42.35 |
CC(C)CNC1=CC(O)=C(S1)C=C | C=Cc1sc(NCC(C)C)cc1O | false | CCC1CC(CCC(C)C)CC1C | c1ccsc1 | 197.303 | 59.4025 | 3.1646 | 3 | 2 | 28 | 32.26 |
CC1C=NN2CCOS(=O)(=O)N=C12 | CC1C=NN2CCOS(=O)(=O)N=C12 | true | CC1CCC2CCCC(C)(C)CC12 | O=S1(=O)N=C2CC=NN2CCO1 | 203.223 | 46.6688 | -0.4026 | 5 | 0 | 22 | 71.33 |
CN(C)S(=O)(=O)C=C(CCO)C#C | C#CC(=CS(=O)(=O)N(C)C)CCO | false | CCCC(CC)CC(C)(C)C(C)C | 203.263 | 51.2256 | -0.2227 | 3 | 1 | 26 | 57.61 | |
CC(=C)CN1C2CC2C=NNC1=S | C=C(C)CN1C(=S)NN=CC2CC21 | false | CC(C)CC1C(C)CCCC2CC21 | S=C1NN=CC2CC2N1 | 195.291 | 57.6407 | 1.1269 | 2 | 1 | 26 | 27.63 |
C1CCC2=NC(OC=NOC1)=NS2 | C1=NOCCCCc2nc(ns2)O1 | false | C1CCCCC2CCC(CCC1)C2 | C1=NOCCCCc2nc(ns2)O1 | 199.235 | 47.919 | 1.2131 | 6 | 0 | 22 | 56.6 |
CC1NC(CO)S(=O)(=O)C2NCC12 | CC1NC(CO)S(=O)(=O)C2NCC12 | true | CCC1CC(C)C2CCC2C1(C)C | O=S1(=O)CNCC2CNC21 | 206.267 | 47.672 | -1.7432 | 5 | 3 | 27 | 78.43 |
CC(C)C1CNS(=O)(=O)OC=NO1 | CC(C)C1CNS(=O)(=O)OC=NO1 | true | CC(C)C1CCCCC(C)(C)CC1 | O=S1(=O)NCCON=CO1 | 208.239 | 46.2105 | -0.1645 | 5 | 1 | 25 | 76.99 |
OCCCS(=O)(=O)C1=CCOCO1 | O=S(=O)(CCCO)C1=CCOCO1 | false | CCCCC(C)(C)C1CCCCC1 | C1=COCOC1 | 208.235 | 45.4766 | -0.3707 | 5 | 1 | 25 | 72.83 |
CC1(CC2CO2)CS(=O)(=O)NC1=C | C=C1NS(=O)(=O)CC1(C)CC1CO1 | false | CC1CC(C)(C)CC1(C)CC1CC1 | C=C1NS(=O)(=O)CC1CC1CO1 | 203.263 | 48.5265 | 0.2283 | 3 | 1 | 26 | 58.7 |
ClC1=C2OC(=C1)C#CC(=C)CCO2 | C=C1C#Cc2cc(Cl)c(o2)OCC1 | false | CC1CCCC2CC(CC1)CC2C | C=C1C#Cc2ccc(o2)OCC1 | 194.617 | 49.848 | 2.6232 | 2 | 0 | 20 | 22.37 |
CCN1SC(=NN2CCC2C)N=C1 | CCn1cnc(=NN2CCC2C)s1 | false | CCC1CCC(CC2CCC2C)C1 | c1nc(=NN2CCC2)s[nH]1 | 198.295 | 52.126 | 0.8744 | 5 | 0 | 27 | 33.42 |
CC12CNC1C(N)S(=O)(=O)NC=N2 | CC12CNC1C(N)S(=O)(=O)NC=N2 | true | CC1C2CCC2(C)CCCC1(C)C | O=S1(=O)CC2NCC2N=CN1 | 204.255 | 48.7186 | -2.037 | 5 | 3 | 25 | 96.58 |
CC(N)C#CCOS(=O)(=O)N1CC1 | CC(N)C#CCOS(=O)(=O)N1CC1 | true | CC(C)CCCCC(C)(C)C1CC1 | C1CN1 | 204.251 | 47.8702 | -1.086 | 4 | 1 | 25 | 72.4 |
CS(=O)(=O)CC(=O)ON=CC=CN | CS(=O)(=O)CC(=O)ON=CC=CN | true | CCCCCCC(C)CC(C)(C)C | 206.223 | 47.6222 | -0.9676 | 6 | 1 | 23 | 98.82 | |
O=S1(=O)CNC(C=COC=C1)C#C | C#CC1C=COC=CS(=O)(=O)CN1 | false | CCC1CCCCCC(C)(C)CC1 | O=S1(=O)C=COC=CCNC1 | 199.231 | 48.9085 | -0.0348 | 4 | 1 | 22 | 55.4 |
NC=C(C#CC#N)C1=NSC=C1Cl | N#CC#CC(=CN)c1nscc1Cl | false | CCCCC(CC)C1CCCC1C | c1cnsc1 | 209.661 | 52.6774 | 1.62308 | 4 | 1 | 17 | 62.7 |
NN=C1OS(=O)(=O)C2CNC1C2O | NN=C1OS(=O)(=O)C2CNC1C2O | true | CCC1CC(C)(C)C2CCC1C2C | N=C1OS(=O)(=O)C2CNC1C2 | 207.211 | 43.2127 | -2.6801 | 7 | 3 | 22 | 114.01 |
CCC12OC(CS1(=O)=O)C1CNC21 | CCC12OC(CS1(=O)=O)C1CNC12 | false | CCC12CC(CC1(C)C)C1CCC12 | O=S1(=O)CC2OC1C1NCC21 | 203.263 | 46.9625 | -0.4921 | 4 | 1 | 26 | 55.4 |
CN1C(C=O)C2CC=CC1S2(=O)=O | CN1C(C=O)C2CC=CC1S2(=O)=O | true | CCC1C(C)C2CCCC1C2(C)C | O=S1(=O)C2CC=CC1NC2 | 201.247 | 47.8678 | -0.4313 | 4 | 0 | 24 | 54.45 |
N=C1SC=CN1C(=O)OCC1CC1 | N=c1sccn1C(=O)OCC1CC1 | false | CC1CCCC1C(C)CCC1CC1 | N=c1sccn1C(=O)OCC1CC1 | 198.247 | 47.6337 | 1.42377 | 5 | 1 | 23 | 55.08 |
NC1(CC2=CN=NS2)C2CC=CC12 | NC1(Cc2cnns2)C2C=CCC21 | false | CC1(CC2CCCC2)C2CCCC21 | C1=CC2C(C1)C2Cc1cnns1 | 193.275 | 51.2684 | 0.984 | 4 | 1 | 24 | 51.8 |
O=C1C=C(C#N)C2=NSN=C2C=N1 | N#Cc1cc(=O)ncc2nsnc12 | false | CCC1CC(C)CCC2CCCC21 | O=c1ccc2nsnc2cn1 | 190.187 | 46.195 | 0.31818 | 6 | 0 | 15 | 79.53 |
CCCN(C)C(C)CS(=O)(=O)CC | CCCN(C)C(C)CS(=O)(=O)CC | true | CCCC(C)C(C)CC(C)(C)CC | 207.339 | 56.7108 | 1.1514 | 3 | 0 | 34 | 37.38 | |
OCC1=CC(=O)ON2SC=CC2=N1 | O=C1C=C(CO)N=C2C=CSN2O1 | false | CCC1CC(C)CC2CCCC2C1 | O=C1C=CN=C2C=CSN2O1 | 198.203 | 47.2658 | 0.2104 | 6 | 1 | 19 | 62.13 |
CC#CCC(C=O)C1=NNC(=O)S1 | CC#CCC(C=O)c1n[nH]c(=O)s1 | false | CCCCC(CC)C1CCC(C)C1 | O=c1[nH]ncs1 | 196.231 | 49.6067 | 0.5273 | 4 | 1 | 21 | 62.82 |
CCOC1=CC2=C(N1C)C(N)=NS2 | CCOc1cc2snc(N)c2n1C | false | CCCC1CC2CCC(C)C2C1C | c1cc2sncc2[nH]1 | 197.263 | 54.1724 | 1.6157 | 5 | 1 | 24 | 53.07 |
CC1C=COC2=C(SC(C)=N2)C1N | Cc1nc2c(s1)C(N)C(C)C=CO2 | false | CC1CC2CCCC(C)C(C)C2C1 | C1=COc2ncsc2CC1 | 196.275 | 52.7114 | 1.99352 | 4 | 1 | 25 | 48.14 |
ClC1=CC=NN=C2C1=NOC21CC1 | ClC1=CC=NN=C2C1=NOC21CC1 | true | CC1CCCCC2C1CCC21CC1 | C1=CC2=NOC3(CC3)C2=NN=C1 | 195.609 | 50.348 | 1.4683 | 4 | 0 | 19 | 46.31 |
NC1C2(O)CC1(CNS2(=O)=O)C=C | C=CC12CNS(=O)(=O)C(O)(C1)C2N | false | CCC12CCC(C)(C)C(C)(C1)C2C | O=S1(=O)NCC2CC1C2 | 204.251 | 47.0947 | -1.4886 | 4 | 3 | 25 | 92.42 |
CC1CCC(CO)C2(CO2)S1(=O)=O | CC1CCC(CO)C2(CO2)S1(=O)=O | true | CCC1CCC(C)C(C)(C)C12CC2 | O=S1(=O)CCCCC12CO2 | 206.263 | 46.8746 | -0.0815 | 4 | 1 | 27 | 66.9 |
CCC1NC1(CNC)CS(N)(=O)=O | CCC1NC1(CNC)CS(N)(=O)=O | true | CCCC1(CC(C)(C)C)CC1CC | C1CN1 | 207.299 | 51.8466 | -1.3851 | 4 | 3 | 30 | 94.13 |
CC1=CC2=C(SC(=O)N2)C(=C)CO1 | C=C1COC(C)=Cc2[nH]c(=O)sc21 | false | CC1CCC(C)C2CC(C)CC2C1 | C=C1COC=Cc2[nH]c(=O)sc21 | 195.243 | 53.5767 | 1.8406 | 3 | 1 | 22 | 42.09 |
CC1OC(=O)C2C1C1CC1S2(=O)=O | CC1OC(=O)C2C1C1CC1S2(=O)=O | true | CC1CC(C)C2C1C1CC1C2(C)C | O=C1OCC2C3CC3S(=O)(=O)C12 | 202.231 | 43.6468 | -0.2666 | 4 | 0 | 23 | 60.44 |
CC(C1CC1C(C)=O)C1=NN=CS1 | CC(=O)C1CC1C(C)c1nncs1 | false | CC(C)C1CC1C(C)C1CCCC1 | c1nnc(CC2CC2)s1 | 196.275 | 50.602 | 1.8667 | 4 | 0 | 25 | 42.85 |
ONS(=O)(=O)CC=C1CNC=NC1 | O=S(=O)(CC=C1CN=CNC1)NO | false | CCC(C)(C)CCC1CCCCC1 | C=C1CN=CNC1 | 205.239 | 48.1537 | -1.1471 | 5 | 3 | 24 | 90.79 |
CC1OCCC2CCS(=O)(=O)C1C2 | CC1OCCC2CCS(=O)(=O)C1C2 | true | CC1CCCC2CCC(C)(C)C1C2 | O=S1(=O)CCC2CCOCC1C2 | 204.291 | 50.3298 | 0.9886 | 3 | 0 | 29 | 43.37 |
CS(=O)(=O)C1=NN=CN=C(O1)C#C | C#CC1=NC=NN=C(S(C)(=O)=O)O1 | false | CCC1CCCCC(C(C)(C)C)C1 | C1=NC=NN=CO1 | 199.191 | 48.1238 | -0.6078 | 6 | 0 | 18 | 80.45 |
CC12CC1(O)CC1CCN1C(=S)N2 | CC12CC1(O)CC1CCN1C(=S)N2 | true | CC1CC2(C)CC2(C)CC2CCC12 | S=C1NC2CC2CC2CCN12 | 198.291 | 53.4335 | 0.2324 | 2 | 2 | 27 | 35.5 |
NC1CC2=NNS(=O)(=O)C2C1CO | NC1CC2=NNS(=O)(=O)C2C1CO | true | CCC1C(C)CC2CCC(C)(C)C21 | O=S1(=O)NN=C2CCCC21 | 205.239 | 46.4467 | -2.0165 | 5 | 3 | 24 | 104.78 |
CC1CN1C1=C(C=NN)N=C(C)S1 | Cc1nc(C=NN)c(N2CC2C)s1 | false | CCCC1CC(C)CC1C1CC1C | c1ncc(N2CC2)s1 | 196.279 | 55.4404 | 0.95262 | 5 | 1 | 25 | 54.28 |
CCC1NC(=S)NC(C)=COC1=O | CCC1NC(=S)NC(C)=COC1=O | true | CCC1CC(C)CC(C)CCC1C | O=C1CNC(=S)NC=CO1 | 200.263 | 52.7974 | 0.6472 | 3 | 2 | 25 | 50.36 |
CCC1(O)CN2C1CC1CN1C2=S | CCC1(O)CN2C(=S)N3CC3CC21 | false | CCC1(C)CC2C(C)C3CC3CC21 | S=C1N2CCC2CC2CN12 | 198.291 | 53.4438 | 0.1845 | 2 | 1 | 27 | 26.48 |
NCC(O)C1=C(C=CC#C)C=CS1 | C#CC=Cc1ccsc1C(O)CN | false | CCCCC1CCCC1C(C)CC | c1ccsc1 | 193.271 | 56.2002 | 1.3866 | 3 | 2 | 24 | 46.25 |
CC1=NC(=C(N)S1)C1(C)OCC1O | Cc1nc(C2(C)OCC2O)c(N)s1 | false | CC1CC(C)C(C2(C)CCC2C)C1 | c1nc(C2CCO2)cs1 | 200.263 | 50.5742 | 0.64002 | 5 | 2 | 25 | 68.37 |
COC12C3NN=CC13NCS2(=O)=O | COC12C3NN=CC31NCS2(=O)=O | false | CCC12C3CCCC31CCC2(C)C | O=S1(=O)CNC23C=NNC2C31 | 203.223 | 44.8092 | -1.9854 | 6 | 2 | 22 | 79.79 |
O=C1N2SN=C1OCC1OC1C=C2 | O=c1c2nsn1C=CC1OC1CO2 | false | CC1C2CCC3CC3CCC1CC2 | O=c1c2nsn1C=CC1OC1CO2 | 198.203 | 45.86 | -0.0647 | 6 | 0 | 19 | 56.65 |
CC(O)(CC=CC1=NSC=C1)C#N | CC(O)(C#N)CC=Cc1ccsn1 | false | CCC(C)(C)CCCC1CCCC1 | c1cnsc1 | 194.259 | 52.0018 | 1.82098 | 4 | 1 | 23 | 56.91 |
CNC(=N)NC1=CC(Cl)=C2CCN12 | CNC(=N)Nc1cc(Cl)c2n1CC2 | false | CCC(C)CC1CC(C)C2CCC12 | c1cc2n(c1)CC2 | 198.657 | 53.5551 | 1.26367 | 2 | 3 | 24 | 52.84 |
NC1=CN(CC#N)C2=C1SN=C2N | N#CCn1cc(N)c2snc(N)c21 | false | CCCC1CC(C)C2CCC(C)C12 | c1cc2sncc2[nH]1 | 193.235 | 52.0478 | 0.78578 | 6 | 2 | 20 | 93.65 |
CC1(C=CC2=C1CNC2)S(O)(=O)=O | CC1(S(=O)(=O)O)C=CC2=C1CNC2 | false | CC(C)(C)C1(C)CCC2CCCC21 | C1=CC2=C(C1)CNC2 | 201.247 | 48.9893 | 0.1025 | 3 | 2 | 24 | 66.4 |
NC1C(O)C1OC1=C(CO)SC=C1 | NC1C(O)C1Oc1ccsc1CO | false | CCC1CCCC1CC1C(C)C1C | c1cc(OC2CC2)cs1 | 201.247 | 48.64 | -0.3104 | 5 | 3 | 24 | 75.71 |
CN=C1OC2=NSC(C)=C2CN1C | CN=C1Oc2nsc(C)c2CN1C | false | CCC1CC2CCC(C)C2CC1C | N=C1NCc2csnc2O1 | 197.263 | 52.305 | 1.26152 | 4 | 0 | 24 | 37.72 |
CC1N2CC(C2C#N)C2=C1SC=N2 | CC1c2scnc2C2CN1C2C#N | false | CCC1C2CC1C1CCCC1C2C | c1nc2c(s1)CN1CC2C1 | 191.259 | 49.377 | 1.50908 | 4 | 0 | 22 | 39.92 |
NN1CC(O)C2CCC2N(O)C1=S | NN1CC(O)C2CCC2N(O)C1=S | true | CC1CC(C)C2CCC2C(C)C1C | S=C1NCCC2CCC2N1 | 203.267 | 49.6357 | -0.7087 | 4 | 3 | 26 | 72.96 |
COC1=CCCOC2=CSC(C1)=N2 | COC1=CCCOc2csc(n2)C1 | false | CCC1CCCCC2CCC(C1)C2 | C1=CCc2nc(cs2)OCC1 | 197.259 | 51.022 | 1.9984 | 4 | 0 | 24 | 31.35 |
NC(=S)N1CCOC2=COC=C2N1 | NC(=S)N1CCOc2cocc2N1 | false | CC(C)C1CCCC2CCCC2C1 | c1occ2c1NNCCO2 | 199.235 | 51.3171 | 0.5445 | 4 | 2 | 22 | 63.66 |
CN1C2CC2CC1(CN)S(O)(=O)=O | CN1C2CC2CC1(CN)S(=O)(=O)O | false | CCC1(C(C)(C)C)CC2CC2C1C | C1CC2CC2N1 | 206.267 | 47.609 | -0.7468 | 4 | 2 | 27 | 83.63 |
O=CNC1CC2=NSC(CC#C)=C12 | C#CCc1snc2c1C(NC=O)C2 | false | CCCC1CCC2CC(CCC)C12 | c1snc2c1CC2 | 192.243 | 50.2957 | 0.662 | 3 | 1 | 21 | 41.99 |
NC1=C2C(=CN1)N(O)C1=C2C=NS1 | Nc1[nH]cc2c1c1cnsc1n2O | false | CC1CCC2C(C)C3CCCC3C12 | c1[nH]cc2c1[nH]c1sncc12 | 194.219 | 51.0636 | 1.3986 | 5 | 3 | 19 | 79.86 |
OCC1C2N1N1C=C(Cl)C=C1C2=C | C=C1c2cc(Cl)cn2N2C(CO)C12 | false | CCC1C2C(C)C3CC(C)CC3C12 | C=C1c2cccn2N2CC12 | 196.637 | 51.3548 | 0.8494 | 3 | 1 | 22 | 28.17 |
CC1(CN=C2SNC=C12)NC=NO | CC1(NC=NO)CN=C2SNC=C21 | false | CCCCC1(C)CCC2CCCC21 | C1=C2CCN=C2SN1 | 198.251 | 52.9309 | 0.2996 | 5 | 3 | 23 | 69.01 |
OC1C(O)C1N1CCC2=C1SN=C2 | OC1C(O)C1N1CCc2cnsc21 | false | CC1C(C)C1C1CCC2CCCC21 | c1nsc2c1CCN2C1CC1 | 198.247 | 48.9656 | -0.3904 | 5 | 2 | 23 | 56.59 |
ClC1=CSC(=C1)C1=CC(=CS1)C#N | N#Cc1csc(-c2cc(Cl)cs2)c1 | false | CCC1CCC(C2CCC(C)C2)C1 | c1csc(-c2cccs2)c1 | 225.725 | 57.357 | 4.00168 | 3 | 0 | 17 | 23.79 |
C=CC1CCC2=C(SC=C2C1)C#C | C#Cc1scc2c1CCC(C=C)C2 | false | CCC1CCC2C(CC)CCC2C1 | c1scc2c1CCCC2 | 188.295 | 57.966 | 3.0203 | 1 | 0 | 25 | 0 |
CCCC(NC(=S)NC)C(=O)NO | CCCC(NC(=S)NC)C(=O)NO | true | CCCC(CC(C)CC)C(C)CC | 205.283 | 53.4186 | -0.2456 | 3 | 4 | 28 | 73.39 | |
CCC1(O)C(O)C11CN(O)C(=S)N1 | CCC1(O)C(O)C12CN(O)C(=S)N2 | false | CCC1(C)C(C)C12CC(C)C(C)C2 | S=C1NCC2(CC2)N1 | 204.251 | 48.2048 | -1.1799 | 4 | 4 | 25 | 75.96 |
CNCC1CCC11C=CCS1(=O)=O | CNCC1CCC12C=CCS2(=O)=O | false | CCCC1CCC12CCCC2(C)C | O=S1(=O)CC=CC12CCC2 | 201.291 | 52.3085 | 0.3392 | 3 | 1 | 28 | 46.17 |
CC12CC1N=C1SN=C(C#C)N1C2 | C#CC1=NSC2=NC3CC3(C)CN12 | false | CCC1CCC2CC3CC3(C)CC12 | C1=NSC2=NC3CC3CN12 | 191.259 | 54.512 | 1.1301 | 4 | 0 | 22 | 27.96 |
CC1(C)NCC2=C(SC(=N)N2)C=C1 | CC1(C)C=Cc2sc(=N)[nH]c2CN1 | false | CC1CC2CCC(C)(C)CCC2C1 | N=c1[nH]c2c(s1)C=CCNC2 | 195.291 | 54.4771 | 1.45067 | 3 | 3 | 26 | 51.67 |
CCCC1N(C=N)C(=S)NCC1=C | C=C1CNC(=S)N(C=N)C1CCC | false | CCCC1C(C)CCC(C)C1CC | C=C1CNC(=S)NC1 | 197.307 | 59.0594 | 1.50847 | 2 | 2 | 28 | 39.12 |
NC(=S)NC1=CC2=C(S1)C(=O)NC2 | NC(=S)Nc1cc2c(s1)C(=O)NC2 | false | CC(C)CC1CC2CCC(C)C2C1 | O=C1NCc2ccsc21 | 213.287 | 55.8973 | 0.647 | 3 | 3 | 20 | 67.15 |
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