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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1=CC(Cl)=C2C3CC(N)(C3)C2=N1 | Cc1cc(Cl)c2c(n1)C1(N)CC2C1 | false | CC1CC(C)C2C3CC(C)(C3)C2C1 | c1cnc2c(c1)C1CC2C1 | 194.665 | 51.8244 | 2.08842 | 2 | 1 | 24 | 38.91 |
CC12OC(=N)NC1CONS2(=O)=O | CC12OC(=N)NC1CONS2(=O)=O | true | CC1CC2CCCC(C)(C)C2(C)C1 | N=C1NC2CONS(=O)(=O)C2O1 | 207.211 | 42.1479 | -1.50963 | 5 | 3 | 22 | 100.51 |
CC(N)C1NC2C3NS(=O)(=O)C1C23 | CC(N)C1NC2C3NS(=O)(=O)C1C23 | true | CC(C)C1CC2C3CC(C)(C)C1C23 | O=S1(=O)NC2C3NCC1C32 | 203.267 | 47.4826 | -2.026 | 4 | 3 | 26 | 84.22 |
CC1=CCNC(=S)N1C(=O)C=NO | CC1=CCNC(=S)N1C(=O)C=NO | true | CCCC(C)C1C(C)CCCC1C | S=C1NC=CCN1 | 199.235 | 51.4822 | 0.0669 | 4 | 2 | 22 | 64.93 |
O=C1NC(=S)NC1=CN1CC1C#C | C#CC1CN1C=C1NC(=S)NC1=O | false | CCC1CC1CC1CC(C)CC1C | O=C1NC(=S)NC1=CN1CC1 | 193.231 | 51.2864 | -0.8505 | 3 | 2 | 20 | 44.14 |
CC(CC1=CON=C1)S(=O)(=O)NN | CC(Cc1cnoc1)S(=O)(=O)NN | false | CCC(C)(C)C(C)CC1CCCC1 | c1cnoc1 | 205.239 | 45.9119 | -0.6013 | 5 | 2 | 24 | 98.22 |
CC=C(C=C)C1=COCS(=O)(=O)N1 | C=CC(=CC)C1=COCS(=O)(=O)N1 | false | CCC(CC)C1CCCC(C)(C)C1 | O=S1(=O)COC=CN1 | 201.247 | 50.0445 | 0.8672 | 3 | 1 | 24 | 55.4 |
CN1CC(C)=COC(C)(C)S1(=O)=O | CC1=COC(C)(C)S(=O)(=O)N(C)C1 | false | CC1CCC(C)(C)C(C)(C)C(C)C1 | O=S1(=O)COC=CCN1 | 205.279 | 50.4708 | 0.9181 | 3 | 0 | 28 | 46.61 |
O=C1C=NSN1C=C1CNC2CC12 | O=c1cnsn1C=C1CNC2CC12 | false | CC1CCCC1CC1CCC2CC12 | O=c1cnsn1C=C1CNC2CC12 | 195.247 | 50.5447 | 0.1374 | 5 | 1 | 22 | 46.92 |
CS(=O)(=O)N1CCC=CCC(=O)N1 | CS(=O)(=O)N1CCC=CCC(=O)N1 | true | CC1CCCCCC(C(C)(C)C)C1 | O=C1CC=CCCNN1 | 204.251 | 48.0665 | -0.3708 | 3 | 1 | 25 | 66.48 |
O=S1(=O)NCC2OC3CC(C3)C2N1 | O=S1(=O)NCC2OC3CC(C3)C2N1 | true | CC1(C)CCC2CC3CC(C3)C2C1 | O=S1(=O)NCC2OC3CC(C3)C2N1 | 204.251 | 45.2312 | -1.03 | 3 | 2 | 25 | 67.43 |
COC(C)C(C=C)=CS(=O)(=O)C#N | C=CC(=CS(=O)(=O)C#N)C(C)OC | false | CCC(C)C(CC)CC(C)(C)CC | 201.247 | 49.2838 | 0.98708 | 4 | 0 | 24 | 67.16 | |
CC1C=CC(C#C)(C1=O)S(N)(=O)=O | C#CC1(S(N)(=O)=O)C=CC(C)C1=O | false | CCC1(C(C)(C)C)CCC(C)C1C | O=C1CC=CC1 | 199.231 | 47.9822 | -0.5781 | 3 | 1 | 22 | 77.23 |
NC(=S)N(C=O)C1=NC2CC(C2)N1 | NC(=S)N(C=O)C1=NC2CC(C2)N1 | true | CCC(C(C)C)C1CC2CC(C2)C1 | C1=NC2CC(C2)N1 | 198.251 | 52.0691 | -0.8214 | 4 | 2 | 23 | 70.72 |
CC(N)C1C(O)C1C1=COC(=O)S1 | CC(N)C1C(O)C1c1coc(=O)s1 | false | CC1CCC(C2C(C)C2C(C)C)C1 | O=c1occ(C2CC2)s1 | 201.247 | 48.7422 | 0.1228 | 5 | 2 | 24 | 76.46 |
CC1NN(C=NS1(=O)=O)C1(C)CC1 | CC1NN(C2(C)CC2)C=NS1(=O)=O | false | CC1CC(C2(C)CC2)CCC1(C)C | O=S1(=O)CNN(C2CC2)C=N1 | 203.267 | 49.4875 | 0.0632 | 4 | 1 | 26 | 61.77 |
CN1CC2C1C1CC2(C)N1C(N)=S | CN1CC2C1C1CC2(C)N1C(N)=S | true | CC(C)C1C2CC1(C)C1CC(C)C21 | C1C2NC1C1NCC21 | 197.307 | 55.3424 | 0.0068 | 2 | 1 | 28 | 32.5 |
O=CC1C2CC1C1(CCS1(=O)=O)O2 | O=CC1C2CC1C1(CCS1(=O)=O)O2 | true | CCC1C2CC1C1(CCC1(C)C)C2 | O=S1(=O)CCC12OC1CC2C1 | 202.231 | 43.6688 | -0.265 | 4 | 0 | 23 | 60.44 |
NC(=S)N1OCC2=C(CC=C12)C#C | C#CC1=C2CON(C(N)=S)C2=CC1 | false | CCC1CCC2C(C(C)C)CCC12 | C1=C2CONC2=CC1 | 192.243 | 53.1354 | 0.6946 | 2 | 1 | 21 | 38.49 |
CC=CNC(=S)NC=NOC1CC1 | CC=CNC(=S)NC=NOC1CC1 | true | CCCCC(C)CCCCC1CC1 | C1CC1 | 199.279 | 56.2824 | 1.1064 | 3 | 2 | 26 | 45.65 |
CCN1CC(O)C(NC1=S)C(O)=O | CCN1CC(O)C(C(=O)O)NC1=S | false | CCC1CC(C)C(C(C)C)CC1C | S=C1NCCCN1 | 204.251 | 50.4113 | -0.9895 | 3 | 3 | 25 | 72.8 |
COC1CC2=C(CC1N)SN=C2C | COC1Cc2c(C)nsc2CC1N | false | CCC1CC2C(C)CCC2CC1C | c1nsc2c1CCCC2 | 198.291 | 53.0314 | 0.89242 | 4 | 1 | 27 | 48.14 |
CCN=CN(C)C1=CC=C(S1)C=C | C=Cc1ccc(N(C)C=NCC)s1 | false | CCCCC(C)C1CCC(CC)C1 | c1ccsc1 | 194.303 | 61.846 | 2.8755 | 2 | 0 | 27 | 15.6 |
CN1C2CNCS(=O)(=O)C1(C)C=C2 | CN1C2C=CC1(C)S(=O)(=O)CNC2 | false | CC1C2CCCC(C)(C)C1(C)CC2 | O=S1(=O)CNCC2C=CC1N2 | 202.279 | 50.8855 | -0.4517 | 4 | 1 | 27 | 49.41 |
OC1CC2OC2C2CNC(=S)N2C1 | OC1CC2OC2C2CNC(=S)N2C1 | true | CC1CC2CC2C2CCC(C)C2C1 | S=C1NCC2C3OC3CCCN12 | 200.263 | 50.3795 | -0.9229 | 3 | 2 | 25 | 48.03 |
CC(CCNS(N)(=O)=O)NCC=C | C=CCNC(C)CCNS(N)(=O)=O | false | CCCCC(C)CCCC(C)(C)C | 207.299 | 53.3886 | -0.6663 | 3 | 3 | 30 | 84.22 | |
C1CC2N=C3SNC=C3C=CC2=C1 | C1=CC2=CCCC2N=C2SNC=C12 | false | C1CC2CCC3CCCC3CC2C1 | C1=CC2=CCCC2N=C2SNC=C12 | 190.271 | 56.4897 | 2.1788 | 3 | 1 | 23 | 24.39 |
NC1=C2N=C(SC2=NN1C=C)C=C | C=Cc1nc2c(N)n(C=C)nc2s1 | false | CCC1CC2CC(CC)C(C)C2C1 | c1nc2c[nH]nc2s1 | 192.247 | 56.2954 | 1.8185 | 5 | 1 | 21 | 56.73 |
C=C1C=C2OC3=C(NC2=N1)SC=C3 | C=C1C=C2Oc3ccsc3NC2=N1 | false | CC1CC2CC3CCCC3CC2C1 | C=C1C=C2Oc3ccsc3NC2=N1 | 190.227 | 53.2277 | 2.3621 | 4 | 1 | 19 | 33.62 |
CCC=C1C=NNS(=O)(=O)C(N)=N1 | CCC=C1C=NNS(=O)(=O)C(N)=N1 | true | CCCC1CCCC(C)(C)C(C)C1 | C=C1C=NNS(=O)(=O)C=N1 | 202.239 | 50.5439 | -0.4862 | 5 | 2 | 23 | 96.91 |
CC(=O)C1CC2(CNCS2(=O)=O)O1 | CC(=O)C1CC2(CNCS2(=O)=O)O1 | true | CC(C)C1CC2(CCCC2(C)C)C1 | O=S1(=O)CNCC12CCO2 | 205.235 | 44.6915 | -0.9639 | 5 | 1 | 24 | 72.47 |
CC1C(C)S(=O)(=O)C2CC(=O)NN12 | CC1C(C)S(=O)(=O)C2CC(=O)NN12 | true | CC1CC2C(C)C(C)C(C)(C)C2C1 | O=C1CC2N(CCS2(=O)=O)N1 | 204.251 | 46.2305 | -0.7452 | 4 | 1 | 25 | 66.48 |
OC1=C(SC=N1)C1CC(CO1)C=C | C=CC1COC(c2scnc2O)C1 | false | CCC1CCC(C2CCCC2C)C1 | c1ncc(C2CCCO2)s1 | 197.259 | 50.7758 | 2.1123 | 4 | 1 | 24 | 42.35 |
CN1C(CN2CC2)C(C)(N)S1(=O)=O | CN1C(CN2CC2)C(C)(N)S1(=O)=O | true | CC1C(CC2CC2)C(C)(C)C1(C)C | O=S1(=O)CC(CN2CC2)N1 | 205.283 | 49.5032 | -1.3793 | 4 | 1 | 28 | 66.41 |
N=C1C=C2SN1CC(=O)C=CC#C2 | N=c1cc2sn1CC(=O)C=CC#C2 | false | CC1CCCCC2CC(C)C(C1)C2 | N=c1cc2sn1CC(=O)C=CC#C2 | 190.227 | 49.1887 | 0.51947 | 4 | 1 | 19 | 45.85 |
CC1=CC(=NO1)N1NCCS1(=O)=O | Cc1cc(N2NCCS2(=O)=O)no1 | false | CC1CCC(C2CCCC2(C)C)C1 | O=S1(=O)CCNN1c1ccon1 | 203.223 | 45.5085 | -0.36258 | 5 | 1 | 22 | 75.44 |
CN1CCC(CO)N=C1S(O)(=O)=O | CN1CCC(CO)N=C1S(=O)(=O)O | false | CCC1CCC(C)C(C(C)(C)C)C1 | C1=NCCCN1 | 208.239 | 47.1044 | -1.0734 | 5 | 2 | 25 | 90.2 |
O=S1(=O)C2OC3CC2C1C(O3)C#C | C#CC1OC2CC3C(O2)S(=O)(=O)C13 | false | CCC1CC2CC3C(C2)C(C)(C)C13 | O=S1(=O)C2COC3CC2C1O3 | 200.215 | 43.1818 | -0.4959 | 4 | 0 | 21 | 52.6 |
CC(C)NC(C)C(C)=CS(N)(=O)=O | CC(=CS(N)(=O)=O)C(C)NC(C)C | false | CC(C)CC(C)C(C)CC(C)(C)C | 206.311 | 54.5979 | 0.5652 | 3 | 2 | 31 | 72.19 | |
CNNS(=O)(=O)C(N)C(C)CC#C | C#CCC(C)C(N)S(=O)(=O)NNC | false | CCCC(C)C(C)C(C)(C)CCC | 205.283 | 51.7046 | -1.0156 | 4 | 3 | 28 | 84.22 | |
CCN1CC2(CC2(C)O)ONC1=S | CCN1CC2(CC2(C)O)ONC1=S | true | CCC1CC2(CCC1C)CC2(C)C | S=C1NCC2(CC2)ON1 | 202.279 | 52.0375 | 0.0215 | 3 | 2 | 27 | 44.73 |
CCC(NC)C(C)OS(=O)(=O)OC | CCC(NC)C(C)OS(=O)(=O)OC | true | CCC(CC)C(C)CC(C)(C)CC | 211.283 | 49.6145 | 0.2807 | 5 | 1 | 30 | 64.63 | |
CNN=C1C=C(Cl)C(=O)C=CN1N | CNN=c1cc(Cl)c(=O)ccn1N | false | CCCC1CC(C)C(C)CCC1C | N=c1ccc(=O)cc[nH]1 | 200.629 | 50.4851 | -0.7494 | 5 | 2 | 22 | 72.41 |
CC1OC1C(C=NO)C1=CC=NS1 | CC1OC1C(C=NO)c1ccns1 | false | CCCC(C1CCCC1)C1CC1C | c1cc(CC2CO2)sn1 | 198.247 | 49.4685 | 1.474 | 5 | 1 | 23 | 58.01 |
CN1N=CC2(NNC1=S)C=CC=C2 | CN1N=CC2(C=CC=C2)NNC1=S | false | CC1CCC2(CCCC2)CCC1C | S=C1NN=CC2(C=CC=C2)NN1 | 194.263 | 56.1354 | 0.1615 | 3 | 2 | 23 | 39.66 |
N=C1NC=C(S1)N=CNC=CC=O | N=c1[nH]cc(N=CNC=CC=O)s1 | false | CCCCCCCC1CCC(C)C1 | N=c1[nH]ccs1 | 196.235 | 51.0161 | 0.51767 | 4 | 3 | 21 | 81.1 |
CC(=C)C12CNC(=S)N1C2(C)C=C | C=CC1(C)N2C(=S)NCC21C(=C)C | false | CCC1(C)C2C(C)CCC21C(C)C | S=C1NCC2CN12 | 194.303 | 58.5867 | 1.4497 | 1 | 1 | 27 | 15.04 |
O=CN1CC1CC1=CSC(=C1)C#C | C#Cc1cc(CC2CN2C=O)cs1 | false | CCC1CCC(CC2CC2CC)C1 | c1cc(CC2CN2)cs1 | 191.255 | 52.516 | 1.1125 | 2 | 0 | 22 | 20.08 |
OCCC1(CNC2=CSN=C12)C=C | C=CC1(CCO)CNc2csnc21 | false | CCCC1(CC)CCC2CCCC21 | c1snc2c1NCC2 | 196.275 | 54.1815 | 1.3748 | 4 | 2 | 25 | 45.15 |
CCC1=C(O)C=CN1C1=NSN=C1 | CCc1c(O)ccn1-c1cnsn1 | false | CCC1C(C)CCC1C1CCCC1 | c1ccn(-c2cnsn2)c1 | 195.247 | 50.2788 | 1.5968 | 5 | 1 | 22 | 50.94 |
CC1CC11CN=C2CNC(=S)N2C1 | CC1CC12CN=C1CNC(=S)N1C2 | false | CC1CCC2CCC3(CC12)CC3C | S=C1NCC2=NCC3(CC3)CN12 | 195.291 | 55.8227 | 0.6148 | 2 | 1 | 26 | 27.63 |
CN=C1NC2=C(CNC=NC=C2)S1 | CN=c1[nH]c2c(s1)CNC=NC=C2 | false | CCC1CC2CCCCCCC2C1 | N=c1[nH]c2c(s1)CNC=NC=C2 | 194.263 | 54.5224 | 0.7089 | 4 | 2 | 23 | 52.54 |
CCC=CC1=C(CCN)N=C(N)S1 | CCC=Cc1sc(N)nc1CCN | false | CCCCC1CC(C)CC1CCC | c1cscn1 | 197.307 | 58.6098 | 1.6497 | 4 | 2 | 28 | 64.93 |
C1NC1C1=C(SC=N1)C1=CNC=C1 | c1cc(-c2scnc2C2CN2)c[nH]1 | false | C1CCC(C2CCCC2C2CC2)C1 | c1cc(-c2scnc2C2CN2)c[nH]1 | 191.259 | 52.6444 | 1.7825 | 3 | 2 | 22 | 50.62 |
CN(N1CC1)C(=S)N1OCCN=C1 | CN(C(=S)N1C=NCCO1)N1CC1 | false | CC(C1CCCCC1)C(C)C1CC1 | S=C(NN1CC1)N1C=NCCO1 | 200.267 | 53.084 | -0.2908 | 4 | 0 | 25 | 31.08 |
CC1COC2=NN=C(S2)C#CC1C | CC1C#Cc2nnc(s2)OCC1C | false | CC1CCC2CCC(CCC1C)C2 | C1#Cc2nnc(s2)OCCC1 | 194.259 | 50.61 | 1.5542 | 4 | 0 | 23 | 35.01 |
CS(=O)(=O)C1=CCC2=C1SN=C2N | CS(=O)(=O)C1=CCc2c(N)nsc21 | false | CC1CCC2C1CCC2C(C)(C)C | C1=Cc2sncc2C1 | 216.287 | 53.0512 | 0.6669 | 5 | 1 | 21 | 73.05 |
CC(N)C1=CC2=CN=CC(Cl)=C2O1 | CC(N)c1cc2cncc(Cl)c2o1 | false | CC(C)C1CC2CCCC(C)C2C1 | c1cc2occc2cn1 | 196.637 | 51.6214 | 2.5009 | 3 | 1 | 22 | 52.05 |
CN1N(CC2=C1C=CS2)C(=O)C#N | CN1c2ccsc2CN1C(=O)C#N | false | CCC(C)C1CC2CCCC2C1C | c1cc2c(s1)CNN2 | 193.231 | 48.885 | 0.96508 | 4 | 0 | 20 | 47.34 |
CON=C1N2CC(=C)ON2C=C1Cl | C=C1Cn2c(=NOC)c(Cl)cn2O1 | false | CCCC1C(C)CC2CC(C)CC21 | C=C1Cn2c(=N)ccn2O1 | 201.613 | 45.724 | 0.361 | 5 | 0 | 21 | 40.68 |
N=CN1C=C2C(CC3=CSN=C23)=N1 | N=Cn1cc2c(n1)Cc1csnc1-2 | false | CCC1CC2CC3CCCC3C2C1 | c1snc2c1Cc1n[nH]cc1-2 | 190.231 | 50.3227 | 1.36597 | 5 | 1 | 19 | 54.56 |
CNC1C=CC=CC2=C(C)SC=C12 | CNC1C=CC=Cc2c1csc2C | false | CCC1CCCCC2C(C)CCC12 | C1=CCc2cscc2C=C1 | 191.299 | 59.0307 | 2.90002 | 2 | 1 | 26 | 12.03 |
NC1=NN=C(S1)C1CCC(=C1)C#N | N#CC1=CC(c2nnc(N)s2)CC1 | false | CCC1CCC(C2CCC(C)C2)C1 | C1=CC(c2nncs2)CC1 | 192.247 | 49.9924 | 1.44768 | 5 | 1 | 21 | 75.59 |
NC(=S)N1OCC(O)C11CC(=O)C1 | NC(=S)N1OCC(O)C12CC(=O)C2 | false | CC1CC2(C1)C(C)CCC2C(C)C | O=C1CC2(CCON2)C1 | 202.235 | 47.5552 | -1.0602 | 4 | 2 | 23 | 75.79 |
CC1NC2(CC3OC3S2(=O)=O)C1O | CC1NC2(CC3OC3S2(=O)=O)C1O | true | CC1CC2(CC3CC3C2(C)C)C1C | O=S1(=O)C2OC2CC12CCN2 | 205.235 | 43.5333 | -1.4213 | 5 | 2 | 24 | 78.93 |
COC(ON1C=C(Cl)C(C)=N1)C=O | COC(C=O)On1cc(Cl)c(C)n1 | false | CCC(CC)CC1CC(C)C(C)C1 | c1cn[nH]c1 | 204.613 | 45.415 | 0.44492 | 5 | 0 | 22 | 53.35 |
NC(=N)NN1C2CC2C=CS1(=O)=O | N=C(N)NN1C2CC2C=CS1(=O)=O | false | CC(C)CC1C2CC2CCC1(C)C | O=S1(=O)C=CC2CC2N1 | 202.239 | 46.8436 | -1.06793 | 3 | 3 | 23 | 99.28 |
CC(=O)C(=O)C1CC1C1=CN=NS1 | CC(=O)C(=O)C1CC1c1cnns1 | false | CC(C)C(C)C1CC1C1CCCC1 | c1nnsc1C1CC1 | 196.231 | 46.445 | 0.7997 | 5 | 0 | 21 | 59.92 |
CC1=CC23C(ON=C2C)C3S1(=O)=O | CC1=CC23C(C)=NOC2C3S1(=O)=O | false | CC1CC23C(C)CCC2C3C1(C)C | O=S1(=O)C=CC23C=NOC2C31 | 199.231 | 46.8798 | 0.4619 | 4 | 0 | 22 | 55.73 |
CN=C(N)C(COS(C)(=O)=O)C#N | CN=C(N)C(C#N)COS(C)(=O)=O | false | CCC(C)C(CC)CCC(C)(C)C | 205.239 | 47.4452 | -0.91062 | 5 | 1 | 24 | 105.54 | |
CC=CC(=O)CC1=C(O)NC(=O)S1 | CC=CC(=O)Cc1sc(=O)[nH]c1O | false | CCCC(C)CC1CC(C)CC1C | O=c1[nH]ccs1 | 199.231 | 50.1295 | 0.8297 | 4 | 2 | 22 | 70.16 |
CC(C1CN1)=C(C)S(=O)(=O)N1CC1 | CC(=C(C)S(=O)(=O)N1CC1)C1CN1 | false | CC(C1CC1)C(C)C(C)(C)C1CC1 | O=S(=O)(C=CC1CN1)N1CC1 | 202.279 | 50.6575 | -0.1025 | 3 | 1 | 27 | 59.09 |
CC(C)C(=C)C(C)(N)C1=CSN=C1 | C=C(C(C)C)C(C)(N)c1cnsc1 | false | CC(C)C(C)C(C)(C)C1CCCC1 | c1cnsc1 | 196.319 | 57.6314 | 2.5292 | 3 | 1 | 29 | 38.91 |
CC1=NN=C(CO)NCS(=O)(=O)O1 | CC1=NN=C(CO)NCS(=O)(=O)O1 | true | CCC1CCC(C)CC(C)(C)CC1 | O=S1(=O)CNC=NN=CO1 | 207.211 | 45.6373 | -1.3823 | 7 | 2 | 22 | 100.35 |
NCCC#CC(O)C(=N)NC(N)=S | N=C(NC(N)=S)C(O)C#CCCN | false | CCCCCC(C)C(C)CC(C)C | 200.267 | 55.102 | -1.49003 | 4 | 5 | 25 | 108.15 | |
CC1NN2C(=S)NC3(CC3N)C2=C1 | CC1C=C2N(N1)C(=S)NC21CC1N | false | CC1CC2C(C)CC3(CC3C)C2C1 | S=C1NC2(CC2)C2=CCNN12 | 196.279 | 53.5768 | -0.5631 | 3 | 3 | 25 | 53.32 |
NC1COC2=C(SC=C2)N(C1)C=N | N=CN1CC(N)COc2ccsc21 | false | CCC1CC(C)CCC2CCCC21 | c1cc2c(s1)NCCCO2 | 197.263 | 53.9191 | 0.88127 | 4 | 2 | 24 | 62.34 |
NN1CC(=C)C2=C(CN=C1)SC=C2 | C=C1CN(N)C=NCc2sccc21 | false | CC1CCCC2CCCC2C(C)C1 | C=C1CNC=NCc2sccc21 | 193.275 | 56.4424 | 1.4789 | 4 | 1 | 24 | 41.62 |
CC1N(C)C(=S)NC2=C1C(Cl)=CN2 | CC1c2c(Cl)c[nH]c2NC(=S)N1C | false | CC1CC2CCC(C)C2C(C)C1C | S=C1NCc2cc[nH]c2N1 | 215.709 | 58.2014 | 2.3713 | 1 | 2 | 23 | 31.06 |
N=CNC(=S)NC1=NCC=C1C#C | C#CC1=CCN=C1NC(=S)NC=N | false | CCCC(C)CC1CCCC1CC | C1=CCN=C1 | 192.247 | 56.8711 | 0.02927 | 3 | 3 | 21 | 60.27 |
CC=CC1=C(C(C)O)C(C)=C(C)S1 | CC=Cc1sc(C)c(C)c1C(C)O | false | CCCC1CC(C)C(C)C1C(C)C | c1ccsc1 | 196.315 | 59.1348 | 3.45134 | 2 | 1 | 29 | 20.23 |
NNS(=O)(=O)C1CC2CC1N1CC21 | NNS(=O)(=O)C1CC2CC1N1CC21 | true | CCC(C)(C)C1CC2CC1C1CC21 | C1CC2CC1C1CN21 | 203.267 | 47.0369 | -1.3755 | 4 | 2 | 26 | 75.2 |
CC(O)C1CC2=NN(C)SC2=NN1 | CC(O)C1CC2=NN(C)SC2=NN1 | true | CC1CC2CCC(C(C)C)CC2C1 | C1CC2=NNSC2=NN1 | 200.267 | 53.4455 | -0.0078 | 6 | 2 | 25 | 60.22 |
CC1=NC(C=CC2NCC2O)=NS1 | Cc1nc(C=CC2NCC2O)ns1 | false | CC1CCC(CCC2CCC2C)C1 | C(=CC1CCN1)c1ncsn1 | 197.263 | 51.4775 | 0.19242 | 5 | 2 | 24 | 58.04 |
CCC(N)CC(N)=CS(=O)(=O)NC | CCC(N)CC(N)=CS(=O)(=O)NC | true | CCC(C)CC(C)CC(C)(C)CC | 207.299 | 53.1333 | -0.5369 | 4 | 3 | 30 | 98.21 | |
CCOC(CO)CN1SC(=N)N=C1 | CCOC(CO)Cn1cnc(=N)s1 | false | CCCC(CC)CC1CCC(C)C1 | N=c1nc[nH]s1 | 203.267 | 48.4585 | -0.17853 | 6 | 2 | 26 | 71.13 |
CC1(C)CC(CN1)C1=CSC(N)=N1 | CC1(C)CC(c2csc(N)n2)CN1 | false | CC1CCC(C2CCC(C)(C)C2)C1 | c1nc(C2CCNC2)cs1 | 197.307 | 55.9661 | 1.5808 | 4 | 2 | 28 | 50.94 |
OCC#CC(NC1=CSC=N1)C=C | C=CC(C#CCO)Nc1cscn1 | false | CCCCC(CC)CC1CCCC1 | c1cscn1 | 194.259 | 54.5835 | 1.1053 | 4 | 2 | 23 | 45.15 |
COC1=C(COC2=C1C=CS2)C=O | COC1=C(C=O)COc2sccc21 | false | CCC1CCC2CCCC2C1CC | C1=Cc2ccsc2OC1 | 196.227 | 49.807 | 1.6969 | 4 | 0 | 21 | 35.53 |
CC1=CC=C(S1)C1=CCC(CO)O1 | Cc1ccc(C2=CCC(CO)O2)s1 | false | CCC1CCC(C2CCC(C)C2)C1 | C1=C(c2cccs2)OCC1 | 196.271 | 53.6088 | 2.17862 | 3 | 1 | 25 | 29.46 |
CC(=C)C(O)C(CO)C1=NSN=C1 | C=C(C)C(O)C(CO)c1cnsn1 | false | CCC(C1CCCC1)C(C)C(C)C | c1cnsn1 | 200.263 | 50.5566 | 0.551 | 5 | 2 | 25 | 66.24 |
CCC1C2=NSC=C2C2CC12NC | CCC1c2nscc2C2CC21NC | false | CCC1C2CCCC2C2CC12CC | c1snc2c1C1CC1C2 | 194.303 | 54.2947 | 2.0958 | 3 | 1 | 27 | 24.92 |
CS(=O)(=O)COC=CCNCC=O | CS(=O)(=O)COC=CCNCC=O | true | CCCCCCCCCC(C)(C)C | 207.251 | 48.8695 | -0.6927 | 5 | 1 | 26 | 72.47 | |
OC1=C2SC=C1OCOCCC2=C | C=C1CCOCOc2csc1c2O | false | CC1CCCCCC2CCC1C2C | C=C1CCOCOc2csc1c2 | 198.243 | 51.0818 | 2.2235 | 4 | 1 | 23 | 38.69 |
CC1CC2CC1C2N1SC(=O)N=C1 | CC1CC2CC1C2n1cnc(=O)s1 | false | CC1CCC(C2C3CC(C)C2C3)C1 | O=c1ncn(C2C3CCC2C3)s1 | 196.275 | 50.789 | 1.5218 | 4 | 0 | 25 | 34.89 |
C=C1C2(OC2C#C)C2OC2S1(=O)=O | C#CC1OC12C(=C)S(=O)(=O)C1OC12 | false | CCC1CC12C1CC1C(C)(C)C2C | C=C1C2(CO2)C2OC2S1(=O)=O | 198.199 | 43.1578 | -0.5758 | 4 | 0 | 19 | 59.2 |
COC(C)C1=C(O)NC(C=C)=C1Cl | C=Cc1[nH]c(O)c(C(C)OC)c1Cl | false | CCC(C)C1C(C)CC(CC)C1C | c1cc[nH]c1 | 201.653 | 52.9825 | 2.7241 | 2 | 2 | 25 | 45.25 |
COCC(=C)C1=CSC(CC#N)=N1 | C=C(COC)c1csc(CC#N)n1 | false | CCCC1CCC(C(C)CCC)C1 | c1cscn1 | 194.259 | 52.341 | 1.86878 | 4 | 0 | 23 | 45.91 |
CC(O)C1(CNCC1N)S(O)(=O)=O | CC(O)C1(S(=O)(=O)O)CNCC1N | false | CC(C)C1(C(C)(C)C)CCCC1C | C1CCNC1 | 210.255 | 46.8055 | -2.0757 | 5 | 4 | 27 | 112.65 |
CC1CC=CC1ON1N=NSC1=O | CC1CC=CC1On1nnsc1=O | false | CC1CCCC1CC1CCCC1C | O=c1snnn1OC1C=CCC1 | 199.235 | 47.458 | 0.093 | 6 | 0 | 22 | 57.01 |
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