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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
OCC1C2CN2CC2=CC(=O)SN12 | O=c1cc2n(s1)C(CO)C1CN1C2 | false | CCC1C2CC(C)CC2CC2CC21 | O=c1cc2n(s1)CC1CN1C2 | 198.247 | 48.8998 | -0.359 | 5 | 1 | 23 | 45.24 |
CN(C)N(C=C)S(=O)(=O)NCC#N | C=CN(N(C)C)S(=O)(=O)NCC#N | false | CCCCC(C)(C)C(CC)C(C)C | 204.255 | 48.2585 | -0.73352 | 4 | 1 | 25 | 76.44 | |
CS(=O)(=O)N(N=CC1CN1)C1CC1 | CS(=O)(=O)N(N=CC1CN1)C1CC1 | true | CC(C)(C)C(CCC1CC1)C1CC1 | C(=NNC1CC1)C1CN1 | 203.267 | 49.9875 | -0.632 | 4 | 1 | 26 | 71.68 |
C1C2CC(OC3=CSC=C3)=NOC12 | c1cc(OC2=NOC3CC3C2)cs1 | false | C1CCC(CC2CCC3CC3C2)C1 | c1cc(OC2=NOC3CC3C2)cs1 | 195.243 | 49.979 | 2.2492 | 4 | 0 | 22 | 30.82 |
CNC1=C(OC(C)=C)N=C(CO)S1 | C=C(C)Oc1nc(CO)sc1NC | false | CCC1CC(CC)C(CC(C)C)C1 | c1cscn1 | 200.263 | 53.0255 | 1.5895 | 5 | 2 | 25 | 54.38 |
CNC1CC(=C)N(O)C(=S)NC1C | C=C1CC(NC)C(C)NC(=S)N1O | false | CCC1CC(C)C(C)C(C)CC1C | C=C1CCCNC(=S)N1 | 201.295 | 55.4259 | 0.446 | 3 | 3 | 28 | 47.53 |
N#CC1=C2CC3(OCCO3)C2=CS1 | N#Cc1scc2c1CC21OCCO1 | false | CCC1CCC2C1CC21CCCC1 | c1scc2c1CC21OCCO1 | 193.227 | 46.32 | 1.37548 | 4 | 0 | 20 | 42.25 |
OC1C(O)C11CC2CNC(=S)N2N1 | OC1C(O)C12CC1CNC(=S)N1N2 | false | CC1CCC2CC3(CC12)C(C)C3C | S=C1NCC2CC3(CC3)NN12 | 201.251 | 48.725 | -2.0724 | 4 | 4 | 24 | 67.76 |
CCC12C(O)C1(NNS2(=O)=O)C#N | CCC12C(O)C1(C#N)NNS2(=O)=O | false | CCC12CCC(C)(C)C1(CC)C2C | O=S1(=O)NNC2CC21 | 203.223 | 42.564 | -1.79032 | 5 | 3 | 22 | 102.22 |
CC(=C)C1=CC2=C(OC=C2C#N)S1 | C=C(C)c1cc2c(C#N)coc2s1 | false | CCC1CCC2CC(C(C)C)CC12 | c1cc2ccsc2o1 | 189.239 | 53.514 | 3.39908 | 3 | 0 | 20 | 36.93 |
C=C(CNCC=O)N1CCS1(=O)=O | C=C(CNCC=O)N1CCS1(=O)=O | true | CCCCCC(C)C1CCC1(C)C | O=S1(=O)CCN1 | 204.251 | 48.5665 | -1.066 | 4 | 1 | 25 | 66.48 |
C=C1CCCC2=C1CC1=C2C=NS1 | C=C1CCCC2=C1Cc1sncc12 | false | CC1CCCC2C1CC1CCCC12 | C=C1CCCC2=C1Cc1sncc12 | 189.283 | 55.729 | 3.1929 | 2 | 0 | 24 | 12.89 |
CC1NN(C)S(=O)(=O)C(C)=NN=C1 | CC1=NN=CC(C)NN(C)S1(=O)=O | false | CC1CCCC(C)C(C)(C)C(C)C1 | O=S1(=O)C=NN=CCNN1 | 204.255 | 50.8815 | -0.4411 | 5 | 1 | 25 | 74.13 |
CNC1C=CN=C1NC(=S)NC=C | C=CNC(=S)NC1=NC=CC1NC | false | CCCC(C)CC1CCCC1CC | C1=CN=CC1 | 196.279 | 58.4891 | 0.1078 | 3 | 3 | 25 | 48.45 |
CNS(=O)(=O)C12CCCC1NCC2 | CNS(=O)(=O)C12CCCC1NCC2 | true | CCC(C)(C)C12CCCC1CCC2 | C1CC2CCNC2C1 | 204.295 | 50.9692 | -0.1798 | 3 | 2 | 29 | 58.2 |
CCC(OC)(C#C)C1=C(C)N=CS1 | C#CC(CC)(OC)c1scnc1C | false | CCC(CC)(CC)C1CCCC1C | c1cscn1 | 195.287 | 54.662 | 2.33642 | 3 | 0 | 26 | 22.12 |
NC1=CC(O)=C(CN2CCC2=O)S1 | Nc1cc(O)c(CN2CCC2=O)s1 | false | CC1CC(C)C(CC2CCC2C)C1 | O=C1CCN1Cc1cccs1 | 198.247 | 50.4302 | 0.7682 | 4 | 2 | 23 | 66.56 |
NCC1C2CNC(=S)NC(=C)CN12 | C=C1CN2C(CN)C2CNC(=S)N1 | false | CCC1C2CCC(C)CC(C)CC12 | C=C1CN2CC2CNC(=S)N1 | 198.295 | 56.2128 | -1.0107 | 3 | 3 | 27 | 53.09 |
ClC1=CSC(CC2=NCC(=N)N2)=C1 | N=C1CN=C(Cc2cc(Cl)cs2)N1 | false | CC1CCC(CC2CCC(C)C2)C1 | N=C1CN=C(Cc2cccs2)N1 | 213.693 | 56.1974 | 1.92297 | 3 | 2 | 21 | 48.24 |
CC12NC(=O)C1ON1C2CNC1=S | CC12NC(=O)C1ON1C(=S)NCC12 | false | CC1CCC2C1CC1C(C)CC12C | O=C1NC2C1ON1C(=S)NCC21 | 199.235 | 47.6484 | -1.2526 | 3 | 2 | 22 | 53.6 |
CC1C(CC2=C1SN=C2)NCC#N | CC1c2sncc2CC1NCC#N | false | CCCCC1CC2CCCC2C1C | c1nsc2c1CCC2 | 193.275 | 51.6367 | 1.28448 | 4 | 1 | 24 | 48.71 |
C1OC2=C(N=CS2)C2=C(O1)SC=N2 | c1nc2c(s1)OCOc1scnc1-2 | false | C1CC2CCCC2C2CCCC2C1 | c1nc2c(s1)OCOc1scnc1-2 | 212.255 | 49.345 | 1.9953 | 6 | 0 | 17 | 44.24 |
NC1=NC2CC(CCO)C2S1(=O)=O | NC1=NC2CC(CCO)C2S1(=O)=O | true | CCCC1CC2CC(C)C(C)(C)C12 | O=S1(=O)C=NC2CCC21 | 204.251 | 47.928 | -1.131 | 5 | 2 | 25 | 92.75 |
CNN=C1C2NC(C2(C)C)S1(=O)=O | CNN=C1C2NC(C2(C)C)S1(=O)=O | true | CCCC1C2CC(C1(C)C)C2(C)C | N=C1C2CC(N2)S1(=O)=O | 203.267 | 49.9072 | -0.7282 | 5 | 2 | 26 | 70.56 |
CC1=CC(C)=C2OS(=O)(=O)NC2=N1 | Cc1cc(C)c2c(n1)NS(=O)(=O)O2 | false | CC1CC(C)C2CC(C)(C)CC2C1 | O=S1(=O)Nc2ncccc2O1 | 200.219 | 46.8815 | 0.74754 | 4 | 1 | 21 | 68.29 |
O=S1(=O)CC2(C1)CC(CO2)N1CC1 | O=S1(=O)CC2(CC(N3CC3)CO2)C1 | false | CC1(C)CC2(CCC(C3CC3)C2)C1 | O=S1(=O)CC2(CC(N3CC3)CO2)C1 | 203.263 | 47.3148 | -0.7419 | 4 | 0 | 26 | 46.38 |
CN1C(CC#CC=C)=CC(Cl)=C1C | C=CC#CCc1cc(Cl)c(C)n1C | false | CCCCCC1CC(C)C(C)C1C | c1cc[nH]c1 | 193.677 | 56.837 | 2.71882 | 1 | 0 | 25 | 4.93 |
CNN(C=O)C(=C)S(=O)(=O)CC=O | C=C(N(C=O)NC)S(=O)(=O)CC=O | false | CCCC(C)(C)C(C)C(CC)CC | 206.223 | 45.9535 | -1.3359 | 5 | 1 | 23 | 83.55 | |
CC1C2=C(CC1(C)C)C(O)=C(C)S2 | Cc1sc2c(c1O)CC(C)(C)C2C | false | CC1CC2C(CC(C)(C)C2C)C1C | c1cc2c(s1)CCC2 | 196.315 | 56.6208 | 3.44792 | 2 | 1 | 29 | 20.23 |
CC1=CC2=NC=C3CON=C3N2S1 | CC1=CC2=NC=C3CON=C3N2S1 | true | CC1CC2CCC3CCCC3C2C1 | C1=CC2=NC=C3CON=C3N2S1 | 193.231 | 52.092 | 1.4937 | 5 | 0 | 20 | 37.19 |
NC1(CC1CO)C#CCS(N)(=O)=O | NC1(C#CCS(N)(=O)=O)CC1CO | false | CCC1CC1(C)CCCC(C)(C)C | C1CC1 | 204.251 | 47.8614 | -2.012 | 4 | 3 | 25 | 106.41 |
CC1(COC2CC2OS1(=O)=O)C#N | CC1(C#N)COC2CC2OS1(=O)=O | false | CCC1(C)CCC2CC2CC1(C)C | O=S1(=O)CCOC2CC2O1 | 203.219 | 42.1678 | -0.21382 | 5 | 0 | 22 | 76.39 |
CNC(=S)N(OC)C=CC(O)C=C | C=CC(O)C=CN(OC)C(=S)NC | false | CCC(C)CCC(CC)C(C)CC | 202.279 | 55.8495 | 0.4147 | 3 | 2 | 27 | 44.73 | |
CC1N(C)CC2=C1C=NC(N)=C2Cl | CC1c2cnc(N)c(Cl)c2CN1C | false | CC1CC2C(C)C(C)CCC2C1C | c1cc2c(cn1)CNC2 | 197.669 | 53.5414 | 1.8236 | 3 | 1 | 25 | 42.15 |
CC1C2(NCS(=O)(=O)C12C#N)C=C | C=CC12NCS(=O)(=O)C1(C#N)C2C | false | CCC12CCC(C)(C)C1(CC)C2C | O=S1(=O)CNC2CC21 | 198.247 | 47.3585 | -0.20122 | 4 | 1 | 23 | 69.96 |
NCC1CCCCC#CS(=O)(=O)N1 | NCC1CCCCC#CS(=O)(=O)N1 | true | CCC1CCCCCCC(C)(C)C1 | O=S1(=O)C#CCCCCCN1 | 202.279 | 51.1419 | -0.232 | 3 | 2 | 27 | 72.19 |
C=CCCC(=CC1=CN=CS1)C#C | C#CC(=Cc1cncs1)CCC=C | false | CCCCC(CC)CC1CCCC1 | c1cscn1 | 189.283 | 58.355 | 3.1259 | 2 | 0 | 24 | 12.89 |
ClC1=CC=C2C(COC22CC2)=C1Cl | Clc1ccc2c(c1Cl)COC21CC1 | false | CC1CCC2C(CCC23CC3)C1C | c1ccc2c(c1)COC21CC1 | 215.079 | 52.163 | 3.5127 | 1 | 0 | 21 | 9.23 |
NC(=N)CC12CC1C(=O)S(=O)(=O)N2 | N=C(N)CC12CC1C(=O)S(=O)(=O)N2 | false | CC(C)CC12CC1C(C)C(C)(C)C2 | O=C1C2CC2NS1(=O)=O | 203.223 | 44.4316 | -1.46923 | 4 | 3 | 22 | 113.11 |
NC12CCCC(C1)NC(=S)N(O)C2 | NC12CCCC(C1)NC(=S)N(O)C2 | true | CC1CC2CCCC(C)(C2)CC1C | S=C1NCC2CCCC(C2)N1 | 201.295 | 53.4006 | 0.2058 | 3 | 3 | 28 | 61.52 |
COCOC1=C(C)SC2=C1N=NS2 | COCOc1c(C)sc2snnc12 | false | CCCCC1C(C)CC2CCCC21 | c1cc2nnsc2s1 | 216.287 | 52.533 | 2.04392 | 6 | 0 | 21 | 44.24 |
CC1C2(CC(N)C3CC23)OS1(=O)=O | CC1C2(CC(N)C3CC32)OS1(=O)=O | false | CC1CC2(CC(C)(C)C2C)C2CC12 | O=S1(=O)CC2(CCC3CC32)O1 | 203.263 | 46.3872 | -0.1592 | 4 | 1 | 26 | 69.39 |
CNC1=NC=C2C=CN=C2C(Cl)=C1 | CNc1cc(Cl)c2nccc-2cn1 | false | CCC1CCC2CCCC2C(C)C1 | c1cncc2ccnc-2c1 | 193.637 | 53.2107 | 2.2765 | 3 | 1 | 21 | 37.81 |
CC(C=NO)C(=C)N(C)C(=S)NO | C=C(C(C)C=NO)N(C)C(=S)NO | false | CCCC(C)C(C)C(C)C(C)CC | 203.267 | 53.8657 | 0.7917 | 4 | 3 | 26 | 68.09 | |
CCCC1=CN(O)S(=O)(=O)N(O)C1 | CCCC1=CN(O)S(=O)(=O)N(O)C1 | true | CCCC1CC(C)C(C)(C)C(C)C1 | O=S1(=O)NC=CCN1 | 208.239 | 44.0288 | 0.3112 | 4 | 2 | 25 | 81.08 |
CCC(=O)NC(=S)NC(=C)C1CN1 | C=C(NC(=S)NC(=O)CC)C1CN1 | false | CCC(C)CC(C)CC(C)C1CC1 | C1CN1 | 199.279 | 55.0981 | -0.1274 | 3 | 3 | 26 | 63.07 |
CC1C2C(CNC(N)=S)C=CC12C | CC1C2C(CNC(N)=S)C=CC12C | true | CC(C)CCC1CCC2(C)C(C)C12 | C1=CC2CC2C1 | 196.319 | 58.1791 | 1.2778 | 1 | 2 | 29 | 38.05 |
CC(C(=C)CCN)C1=NC=C(O)S1 | C=C(CCN)C(C)c1ncc(O)s1 | false | CCCC(C)C(C)C1CCC(C)C1 | c1cscn1 | 198.291 | 55.0052 | 1.8572 | 4 | 2 | 27 | 59.14 |
CC#CCNC(=O)C1=C(N)N=NS1 | CC#CCNC(=O)c1snnc1N | false | CCCCCC(C)C1CCCC1C | c1csnn1 | 196.235 | 50.1046 | -0.1266 | 5 | 2 | 21 | 80.9 |
CN=C(N)S(=O)(=O)C#CCC(N)=N | CN=C(N)S(=O)(=O)C#CCC(=N)N | false | CCC(C)C(C)(C)CCCC(C)C | 202.239 | 50.7733 | -1.36733 | 4 | 3 | 23 | 122.39 | |
CC(O)C(C)(NN=C)S(=O)(=O)NO | C=NNC(C)(C(C)O)S(=O)(=O)NO | false | CCCC(C)(C(C)C)C(C)(C)CC | 211.243 | 46.6125 | -1.4028 | 6 | 4 | 26 | 111.02 | |
CC1NC1(C)C1N=CN(O)S1(=O)=O | CC1NC1(C)C1N=CN(O)S1(=O)=O | true | CC1CCC(C2(C)CC2C)C1(C)C | O=S1(=O)NC=NC1C1CN1 | 205.239 | 45.828 | -0.8742 | 5 | 2 | 24 | 91.91 |
CN=C1SNC2=C1NC(C)COC2 | CN=c1s[nH]c2c1NC(C)COC2 | false | CCC1CCC2CCCC(C)CC12 | N=c1s[nH]c2c1NCCOC2 | 199.279 | 52.8974 | 0.9373 | 4 | 2 | 26 | 49.41 |
NCC1=C(N)SC=C1C1=CNC=N1 | NCc1c(-c2c[nH]cn2)csc1N | false | CCC1C(C)CCC1C1CCCC1 | c1nc(-c2ccsc2)c[nH]1 | 194.263 | 54.2045 | 1.1791 | 4 | 3 | 23 | 80.72 |
CNC(=S)N1CC(N)C1CNC=O | CNC(=S)N1CC(N)C1CNC=O | true | CCCCC1C(C)CC1C(C)CC | C1CNC1 | 202.283 | 54.1938 | -1.7518 | 3 | 3 | 27 | 70.39 |
CC1N2SN=CC2=NCC=C1CN | CC1C(CN)=CCN=C2C=NSN21 | false | CCC1CCCC2CCCC2C1C | C1=CCN2SN=CC2=NC1 | 196.279 | 56.8234 | 0.6217 | 5 | 1 | 25 | 53.98 |
CNC=C(CO)S(=O)(=O)C(C)NC | CNC=C(CO)S(=O)(=O)C(C)NC | true | CCCC(CC)C(C)(C)C(C)CC | 208.283 | 51.67 | -0.9803 | 5 | 3 | 29 | 78.43 | |
C=C1CN=C(COC2=CC=CS2)N1 | C=C1CN=C(COc2cccs2)N1 | false | CC1CCC(CCC2CCCC2)C1 | C=C1CN=C(COc2cccs2)N1 | 194.259 | 54.3917 | 1.6423 | 4 | 1 | 23 | 33.62 |
OC1(CC=CC2CC12)C1=NSC=C1 | OC1(c2ccsn2)CC=CC2CC21 | false | CC1(C2CCCC2)CCCC2CC21 | C1=CC2CC2C(c2ccsn2)C1 | 193.271 | 51.3648 | 1.9267 | 3 | 1 | 24 | 33.12 |
COC1=CC2=C(SN=C2)C(C)=C1C | COc1cc2cnsc2c(C)c1C | false | CCC1CC2CCCC2C(C)C1C | c1ccc2sncc2c1 | 193.271 | 55.646 | 2.92174 | 3 | 0 | 24 | 22.12 |
O=S1(=O)NC=CC1=NC1=COC=N1 | O=S1(=O)NC=CC1=Nc1cocn1 | false | CC1(C)CCCC1CC1CCCC1 | O=S1(=O)NC=CC1=Nc1cocn1 | 199.191 | 44.7935 | 0.1513 | 5 | 1 | 18 | 84.56 |
CC1=CSC(=O)N1N=CC1(C)CO1 | Cc1csc(=O)n1N=CC1(C)CO1 | false | CC1CCC(C)C1CCC1(C)CC1 | O=c1sccn1N=CC1CO1 | 198.247 | 51.563 | 0.84102 | 5 | 0 | 23 | 46.89 |
CC1=CC2=C(S1)C(=NN)C(=C)C2O | C=C1C(=NN)c2sc(C)cc2C1O | false | CCC1C(C)C(C)C2CC(C)CC12 | C=C1Cc2ccsc2C1=N | 194.259 | 53.8802 | 1.32252 | 4 | 2 | 23 | 58.61 |
NCC1=C(CNC(N)=S)CCCC1 | NCC1=C(CNC(N)=S)CCCC1 | true | CCC1CCCCC1CCC(C)C | C1=CCCCC1 | 199.323 | 59.3365 | 0.6489 | 2 | 3 | 30 | 64.07 |
CN1CC1C(=CS(N)(=O)=O)N=CN | CN1CC1C(=CS(N)(=O)=O)N=CN | true | CCCC(CC(C)(C)C)C1CC1C | C1CN1 | 204.255 | 50.2876 | -1.5827 | 4 | 2 | 25 | 101.55 |
CN1C2CC(=O)C3C1C2CS3(=O)=O | CN1C2CC(=O)C3C1C2CS3(=O)=O | true | CC1CC2C(C)C3C2CC(C)(C)C13 | O=C1CC2NC3C2CS(=O)(=O)C13 | 201.247 | 46.0278 | -0.945 | 4 | 0 | 24 | 54.45 |
CNCCCNC(=S)N(C)C=NO | CNCCCNC(=S)N(C)C=NO | true | CCCCCCC(C)C(C)CCC | 204.299 | 57.1859 | -0.1803 | 4 | 3 | 29 | 59.89 | |
CNC1(C)C2(C)NC=NC2S1(=O)=O | CNC1(C)C2(C)NC=NC2S1(=O)=O | true | CCC1(C)C(C)(C)C2CCCC21C | O=S1(=O)CC2NC=NC21 | 203.267 | 50.2052 | -0.9333 | 5 | 2 | 26 | 70.56 |
CC#CC1=CCC2=C(C1)SC(=O)O2 | CC#CC1=CCc2oc(=O)sc2C1 | false | CCCC1CCC2CC(C)CC2C1 | O=c1oc2c(s1)CC=CC2 | 192.239 | 51.796 | 1.7496 | 3 | 0 | 21 | 30.21 |
OCCS(=O)(=O)C1=CCNC1C#N | N#CC1NCC=C1S(=O)(=O)CCO | false | CCCC(C)(C)C1CCCC1CC | C1=CCNC1 | 202.235 | 46.3593 | -1.22722 | 5 | 2 | 23 | 90.19 |
ON=C1N2C3CC3N=C2OS1(=O)=O | O=S1(=O)OC2=NC3CC3N2C1=NO | false | CCC1C2C(CC3CC32)CC1(C)C | N=C1N2C(=NC3CC32)OS1(=O)=O | 203.179 | 40.6933 | -1.0959 | 6 | 1 | 18 | 91.56 |
CCCCC(C)NC(=O)S(O)(=O)=O | CCCCC(C)NC(=O)S(=O)(=O)O | false | CCCCC(C)CC(C)C(C)(C)C | 209.267 | 49.0673 | 1.1625 | 3 | 2 | 28 | 83.47 | |
CC(O)C1C2N1NS(=O)(=O)C2(C)N | CC(O)C1C2N1NS(=O)(=O)C2(C)N | true | CC(C)C1C2CC(C)(C)C(C)(C)C21 | O=S1(=O)CC2CN2N1 | 207.255 | 45.7437 | -2.0571 | 5 | 3 | 26 | 95.43 |
C=NNC=C1C(=O)NC(=O)S1(=O)=O | C=NNC=C1C(=O)NC(=O)S1(=O)=O | true | CCCCC1C(C)CC(C)C1(C)C | C=C1C(=O)NC(=O)S1(=O)=O | 203.179 | 43.2262 | -1.3024 | 6 | 2 | 18 | 104.7 |
ON1C(=CC(=C)C#C)C=CS1(=O)=O | C#CC(=C)C=C1C=CS(=O)(=O)N1O | false | CCC(C)CC1CCC(C)(C)C1C | C=C1C=CS(=O)(=O)N1 | 197.215 | 47.7413 | 0.608 | 3 | 1 | 20 | 57.61 |
CCC1=CC(C)(C)C(C1)NC(N)=S | CCC1=CC(C)(C)C(NC(N)=S)C1 | false | CCC1CC(CC(C)C)C(C)(C)C1 | C1=CCCC1 | 198.335 | 60.4811 | 1.9545 | 1 | 2 | 31 | 38.05 |
OCCCON=COC1=CC=NS1 | OCCCON=COc1ccns1 | false | CCCCCCCCC1CCCC1 | c1cnsc1 | 202.235 | 48.8888 | 0.8642 | 6 | 1 | 23 | 63.94 |
CNC1(CC1N1N=NSC1=O)C#C | C#CC1(NC)CC1n1nnsc1=O | false | CCC1(CC)CC1C1CCCC1C | O=c1snnn1C1CC1 | 196.235 | 48.4467 | -0.764 | 6 | 1 | 21 | 59.81 |
NCC(=O)N1C(N)=NC2=C1SC=C2 | NCC(=O)n1c(N)nc2ccsc21 | false | CCC(C)C1C(C)CC2CCCC21 | c1nc2ccsc2[nH]1 | 196.235 | 51.7033 | 0.2789 | 6 | 2 | 21 | 86.93 |
CCC12C=CCN3C1CS(=O)(=O)C23 | CCC12C=CCN3C1CS(=O)(=O)C32 | false | CCC12CCCC3C1CC(C)(C)C32 | O=S1(=O)CC2C3C=CCN2C31 | 199.275 | 49.9328 | 0.3913 | 3 | 0 | 26 | 37.38 |
CC1C2OC(C)S(=O)(=O)CC12C#C | C#CC12CS(=O)(=O)C(C)OC1C2C | false | CCC12CC(C)(C)C(C)CC1C2C | O=S1(=O)COC2CC2C1 | 200.259 | 48.5518 | 0.4153 | 3 | 0 | 25 | 43.37 |
NC1=CC(=NS1)C(C=C)C(O)C=O | C=CC(c1cc(N)sn1)C(O)C=O | false | CCC(C)C(CC)C1CCC(C)C1 | c1cnsc1 | 198.247 | 51.5352 | 0.5547 | 5 | 2 | 23 | 76.21 |
CC=CN1OCC(OS1(=O)=O)C#C | C#CC1CON(C=CC)S(=O)(=O)O1 | false | CCCC1CCC(CC)CC1(C)C | O=S1(=O)NOCCO1 | 203.219 | 45.2308 | 0.0304 | 4 | 0 | 22 | 55.84 |
CCN=C1NC(C(O)CO)=C(N)S1 | CCN=c1[nH]c(C(O)CO)c(N)s1 | false | CCCC1CC(C)C(C(C)CC)C1 | N=c1[nH]ccs1 | 203.267 | 51.2317 | -0.3953 | 5 | 4 | 26 | 94.63 |
CC1=C2N(NC=C2Cl)C(O)=C1C#C | C#Cc1c(C)c2c(Cl)c[nH]n2c1O | false | CCC1C(C)C2CCC(C)C2C1C | c1cc2cc[nH]n2c1 | 194.621 | 51.0945 | 1.91612 | 2 | 2 | 20 | 40.43 |
CN1N=C(C2CNC2)C2=CSC=C12 | Cn1nc(C2CNC2)c2cscc21 | false | CC1CC(C2CCC2)C2CCCC12 | c1scc2c(C3CNC3)n[nH]c12 | 193.275 | 54.2017 | 1.3216 | 4 | 1 | 24 | 29.85 |
ON1C2CC2C(C=C)N(O)S1(=O)=O | C=CC1C2CC2N(O)S(=O)(=O)N1O | false | CCC1C2CC2C(C)C(C)(C)C1C | O=S1(=O)NCC2CC2N1 | 206.223 | 42.0508 | -0.4297 | 4 | 2 | 23 | 81.08 |
CNN1N(C)C(=O)C2=C1SC=C2N | CNn1c2scc(N)c2c(=O)n1C | false | CCC1C(C)C(C)C2C(C)CCC12 | O=c1[nH][nH]c2sccc12 | 198.251 | 54.7531 | 0.157 | 6 | 2 | 23 | 64.98 |
CC1=C(CCN2CC12)S(=O)(=O)C=O | CC1=C(S(=O)(=O)C=O)CCN2CC12 | false | CCC(C)(C)C1CCC2CC2C1C | C1=CC2CN2CC1 | 201.247 | 48.3483 | -0.0467 | 4 | 0 | 24 | 54.22 |
CN(C)N=CNC(=C)S(=O)(=O)CO | C=C(NC=NN(C)C)S(=O)(=O)CO | false | CCC(C)(C)C(C)CCCC(C)C | 207.255 | 50.4603 | -1.0833 | 5 | 2 | 26 | 82 | |
CC1(C)CC11CC2=NSC(=N)N2N1 | CC1(C)CC12Cc1nsc(=N)n1N2 | false | CC1CCC2CC3(CC12)CC3(C)C | N=c1snc2n1NC1(CC1)C2 | 196.279 | 50.1524 | 0.69237 | 5 | 2 | 25 | 53.7 |
NC1CC2=NSC(O)=C2N2CC1C2 | NC1Cc2nsc(O)c2N2CC1C2 | false | CC1CC2CCC(C)C2C2CC1C2 | c1snc2c1N1CC(CC2)C1 | 197.263 | 51.1612 | 0.1683 | 5 | 2 | 24 | 62.38 |
CC(=O)C1CC(O)(C1)C1=CSC=N1 | CC(=O)C1CC(O)(c2cscn2)C1 | false | CC(C)C1CC(C)(C2CCCC2)C1 | c1nc(C2CCC2)cs1 | 197.259 | 49.4158 | 1.3297 | 4 | 1 | 24 | 50.19 |
CCC(=C)C1=NNS(=O)(=O)C1=NO | C=C(CC)C1=NNS(=O)(=O)C1=NO | false | CCC(C)C1CCC(C)(C)C1CC | N=C1C=NNS1(=O)=O | 203.223 | 48.143 | 0.0293 | 5 | 2 | 22 | 91.12 |
CC1(CCCNC(=S)NO1)C=NO | CC1(C=NO)CCCNC(=S)NO1 | false | CCCC1(C)CCCCC(C)CC1 | S=C1NCCCCON1 | 203.267 | 52.7389 | 0.3946 | 4 | 3 | 26 | 65.88 |
OC1C2CC1C(C2)S(=O)(=O)NC=O | O=CNS(=O)(=O)C1CC2CC1C2O | false | CCCC(C)(C)C1CC2CC1C2C | C1CC2CC1C2 | 205.235 | 44.1283 | -1.1685 | 4 | 2 | 24 | 83.47 |
NC(=S)NC1COC2=C1CCC2=C | C=C1CCC2=C1OCC2NC(N)=S | false | CC(C)CC1CCC2C(C)CCC12 | C=C1CCC2=C1OCC2 | 196.275 | 55.0611 | 0.8225 | 2 | 2 | 25 | 47.28 |
COCC1=NC=CS(=O)(=O)CCN1 | COCC1=NC=CS(=O)(=O)CCN1 | true | CCCC1CCCC(C)(C)CCC1 | O=S1(=O)C=CN=CNCC1 | 204.251 | 50.2405 | -0.4795 | 5 | 1 | 25 | 67.76 |
COCC1=CSC(C(C)O)=C1C=C | C=Cc1c(COC)csc1C(C)O | false | CCCC1CCC(C(C)C)C1CC | c1ccsc1 | 198.287 | 55.7568 | 2.5908 | 3 | 1 | 27 | 29.46 |
CC1CS(=O)(=O)C2(O)CC(C2)C=C1 | CC1C=CC2CC(O)(C2)S(=O)(=O)C1 | false | CC1CCC2CC(C)(C2)C(C)(C)C1 | O=S1(=O)CCC=CC2CC1C2 | 202.275 | 49.7646 | 0.7057 | 3 | 1 | 27 | 54.37 |
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