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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCC1=C(C)OC2=C1C(=O)SN2C | CCc1c(C)oc2c1c(=O)sn2C | false | CCC1C(C)CC2C(C)CC(C)C12 | O=c1s[nH]c2occc12 | 197.259 | 53.447 | 2.06382 | 4 | 0 | 24 | 35.14 |
C1C2=CSN=C2OC11OC=NN=C1 | C1=NN=CC2(Cc3csnc3O2)O1 | false | C1CCC2(CC1)CC1CCCC1C2 | C1=NN=CC2(Cc3csnc3O2)O1 | 195.203 | 47.246 | 0.8186 | 6 | 0 | 18 | 56.07 |
CC1C=NNC(=S)N1C(C=O)C=O | CC1C=NNC(=S)N1C(C=O)C=O | true | CCC(CC)C1C(C)CCCC1C | S=C1NCC=NN1 | 199.235 | 51.4427 | -0.6828 | 4 | 1 | 22 | 61.77 |
NCC1=CNC(C1)=NC1=CSN=C1 | NCC1=CNC(=Nc2cnsc2)C1 | false | CCC1CCC(CC2CCCC2)C1 | C1=CNC(=Nc2cnsc2)C1 | 194.263 | 54.0991 | 1.009 | 4 | 2 | 23 | 63.3 |
NC(=S)NC(=O)OCC=CC1CN1 | NC(=S)NC(=O)OCC=CC1CN1 | true | CC(C)CC(C)CCCCC1CC1 | C1CN1 | 201.251 | 52.1998 | -0.5158 | 4 | 3 | 24 | 86.29 |
CC(=C)CC(=O)C1=CCNC(=S)N1 | C=C(C)CC(=O)C1=CCNC(=S)N1 | false | CC(C)CC(C)C1CCCC(C)C1 | S=C1NC=CCN1 | 196.275 | 56.2574 | 0.8833 | 2 | 2 | 25 | 41.13 |
CNC(C=O)(C=O)C1=NC=C(N)S1 | CNC(C=O)(C=O)c1ncc(N)s1 | false | CCC(CC)(CC)C1CCC(C)C1 | c1cscn1 | 199.235 | 49.3921 | -0.4622 | 6 | 2 | 22 | 85.08 |
CC=CC1(CN)CCC2=NSC=C12 | CC=CC1(CN)CCc2nscc21 | false | CCCC1(CC)CCC2CCCC21 | c1snc2c1CCC2 | 194.303 | 55.9814 | 1.8619 | 3 | 1 | 27 | 38.91 |
NN1C(CC=C)C(=C)C(=N)NC1=S | C=CCC1C(=C)C(=N)NC(=S)N1N | false | CCCC1C(C)C(C)CC(C)C1C | C=C1CNC(=S)NC1=N | 196.279 | 57.2288 | 0.52837 | 3 | 3 | 25 | 65.14 |
CC1NC(CO)C1S(=O)(=O)N(C)C | CC1NC(CO)C1S(=O)(=O)N(C)C | true | CCC1CC(C)C1C(C)(C)C(C)C | C1CNC1 | 208.283 | 49.8663 | -1.401 | 4 | 2 | 29 | 69.64 |
O=CC=CCC=C1CNS(=O)(=O)C1 | O=CC=CCC=C1CNS(=O)(=O)C1 | true | CCCCCCC1CCC(C)(C)C1 | C=C1CNS(=O)(=O)C1 | 201.247 | 49.6935 | -0.009 | 3 | 1 | 24 | 63.24 |
CC1C2=C(C3CN3C1=N)C(=O)SN2 | CC1C(=N)N2CC2c2c1[nH]sc2=O | false | CC1CCC2C(C)C(C)C3CC3C12 | N=C1Cc2[nH]sc(=O)c2C2CN12 | 195.247 | 50.5284 | 0.88747 | 3 | 2 | 22 | 59.72 |
CCN1NC(=S)N2CC(O)C2C1=O | CCN1NC(=S)N2CC(O)C2C1=O | true | CCC1CC(C)C2CC(C)C2C1C | O=C1NNC(=S)N2CCC12 | 201.251 | 49.6215 | -1.3169 | 3 | 2 | 24 | 55.81 |
C=C(OC=O)C12CC1S(=O)(=O)OC2 | C=C(OC=O)C12COS(=O)(=O)C1C2 | false | CCCC(C)C12CCC(C)(C)C1C2 | O=S1(=O)OCC2CC21 | 204.203 | 41.9988 | -0.2082 | 5 | 0 | 21 | 69.67 |
CC12NC(=N)CC1C1=NSC(O)=C21 | CC12NC(=N)CC1c1nsc(O)c12 | false | CC1CC2C3CCC(C)C3C2(C)C1 | N=C1CC2c3nscc3C2N1 | 195.247 | 49.3512 | 1.13167 | 4 | 3 | 22 | 69 |
CNC(=S)N1NCC2=CC(C)=CC12 | CNC(=S)N1NCC2=CC(C)=CC21 | false | CCC(C)C1CCC2CC(C)CC21 | C1=CC2NNCC2=C1 | 195.291 | 57.1274 | 0.5658 | 2 | 2 | 26 | 27.3 |
CC12CC(CS1(=O)=O)C(C2)=CC=O | CC12CC(=CC=O)C(C1)CS2(=O)=O | false | CCCC1CC2(C)CC1CC2(C)C | C=C1CC2CC1CS2(=O)=O | 200.259 | 49.0628 | 0.7088 | 3 | 0 | 25 | 51.21 |
CCC#CC1=CSC=C1OCC=C | C=CCOc1cscc1C#CCC | false | CCCCC1CCCC1CCCC | c1ccsc1 | 192.283 | 57.18 | 3.0744 | 2 | 0 | 25 | 9.23 |
ClC1=C2NCCNCC(=C)C1=CO2 | C=C1CNCCNc2occ1c2Cl | false | CC1CCCCCC2CCC1C2C | C=C1CNCCNc2cc1co2 | 198.653 | 54.1114 | 1.9613 | 3 | 2 | 24 | 37.2 |
NC1C=NOC1C1=C(O)SC(N)=C1 | Nc1cc(C2ON=CC2N)c(O)s1 | false | CC1CC(C)C(C2CCCC2C)C1 | C1=NOC(c2ccsc2)C1 | 199.235 | 50.6896 | 0.4203 | 6 | 3 | 22 | 93.86 |
NC12COC=C1CNC(=S)N(O)C2 | NC12COC=C1CNC(=S)N(O)C2 | true | CC1CCC2CCCC2(C)CC1C | S=C1NCC2=COCC2CN1 | 201.251 | 50.0466 | -0.8227 | 4 | 3 | 24 | 70.75 |
CC1(NCCN)C2NS(=O)(=O)OC12 | CC1(NCCN)C2NS(=O)(=O)OC21 | false | CCCCC1(C)C2CC(C)(C)CC21 | O=S1(=O)NC2CC2O1 | 207.255 | 46.1786 | -2.0912 | 5 | 3 | 26 | 93.45 |
CC=C1C(O)CNC2=C1SC(=O)S2 | CC=C1c2sc(=O)sc2NCC1O | false | CCC1C(C)CCC2CC(C)CC21 | C=C1CCNc2sc(=O)sc21 | 215.299 | 56.6135 | 1.3595 | 5 | 2 | 22 | 49.33 |
OC1=CN=C(OC=NOC2CC2)S1 | Oc1cnc(OC=NOC2CC2)s1 | false | CC1CCC(CCCCC2CC2)C1 | C(=NOC1CC1)Oc1nccs1 | 200.219 | 47.0058 | 1.3498 | 6 | 1 | 21 | 63.94 |
NN=C1C(=O)OC2=C1SC=C2C#C | C#Cc1csc2c1OC(=O)C2=NN | false | CCC1CCC2C(CC)C(C)CC12 | N=C1C(=O)Oc2ccsc21 | 192.199 | 48.6134 | 0.3112 | 5 | 1 | 17 | 64.68 |
CC(O)C1CS(=O)(=O)C1NCC=C | C=CCNC1C(C(C)O)CS1(=O)=O | false | CCCCC1C(C(C)C)CC1(C)C | O=S1(=O)CCC1 | 205.279 | 50.9453 | -0.4865 | 4 | 2 | 28 | 66.4 |
NNS(=O)(=O)C(CC=C)=C(N)CO | C=CCC(=C(N)CO)S(=O)(=O)NN | false | CCCC(C(C)CC)C(C)(C)CC | 207.255 | 49.3561 | -1.4818 | 5 | 4 | 26 | 118.44 | |
N=C1N=C2C=CCC(=O)N2S1(=O)=O | N=C1N=C2C=CCC(=O)N2S1(=O)=O | true | CC1CCCC2CC(C)C(C)(C)C12 | N=C1N=C2C=CCC(=O)N2S1(=O)=O | 199.191 | 44.6845 | -0.54843 | 4 | 1 | 18 | 90.66 |
O=CC1CC(N1)C1=CSC(=C1)C#N | N#Cc1cc(C2CC(C=O)N2)cs1 | false | CCC1CCC(C2CC(CC)C2)C1 | c1cc(C2CCN2)cs1 | 192.243 | 49.3797 | 1.22168 | 4 | 1 | 21 | 52.89 |
CC1C(C(O)=O)C(=C)C(O)S1(=O)=O | C=C1C(C(=O)O)C(C)S(=O)(=O)C1O | false | CC(C)C1C(C)C(C)C(C)(C)C1C | C=C1CCS(=O)(=O)C1 | 206.219 | 44.6544 | -0.6213 | 4 | 2 | 23 | 91.67 |
COC(C#N)C1=C(SC=N1)C#CC | CC#Cc1scnc1C(C#N)OC | false | CCCC1CCCC1C(CC)CC | c1cscn1 | 192.243 | 50.029 | 1.72558 | 4 | 0 | 21 | 45.91 |
CC1(O)C2=C(OC=C1C=O)C=CS2 | CC1(O)C(C=O)=COc2ccsc21 | false | CCC1CCC2CCCC2C1(C)C | C1=COc2ccsc2C1 | 196.227 | 48.6648 | 1.4308 | 4 | 1 | 21 | 46.53 |
CC1OCC=C1C1=NC=C(S1)C=C | C=Cc1cnc(C2=CCOC2C)s1 | false | CCC1CCC(C2CCCC2C)C1 | C1=C(c2nccs2)COC1 | 193.271 | 55.596 | 2.5882 | 3 | 0 | 24 | 22.12 |
CCC1=C(OC)N2OCON=C2S1 | CCC1=C(OC)N2OCON=C2S1 | true | CCC1CC2CCCCC2C1CC | C1=CN2OCON=C2S1 | 202.235 | 48.228 | 1.451 | 6 | 0 | 23 | 43.29 |
O=S(=O)(CCC1CN1)N1CCCN1 | O=S(=O)(CCC1CN1)N1CCCN1 | true | CC(C)(CCC1CC1)C1CCCC1 | O=S(=O)(CCC1CN1)N1CCCN1 | 205.283 | 49.5202 | -1.1116 | 4 | 2 | 28 | 71.35 |
CCC(C)C1=C(C=O)C(Cl)=CN1O | CCC(C)c1c(C=O)c(Cl)cn1O | false | CCC(C)C1C(C)CC(C)C1CC | c1cc[nH]c1 | 201.653 | 50.72 | 2.7048 | 3 | 1 | 25 | 42.23 |
CC1(C)CCC(CS(=O)(=O)N1)C=O | CC1(C)CCC(C=O)CS(=O)(=O)N1 | false | CCC1CCC(C)(C)CC(C)(C)C1 | O=S1(=O)CCCCCN1 | 205.279 | 49.7895 | 0.2933 | 3 | 1 | 28 | 63.24 |
CC(COS(C)(=O)=O)C(C)(C)C#N | CC(COS(C)(=O)=O)C(C)(C)C#N | true | CCC(C)(C)C(C)CCC(C)(C)C | 205.279 | 49.3538 | 1.14848 | 4 | 0 | 28 | 67.16 | |
COC1=NN=C(S1)C1CC(C)=NN1 | COc1nnc(C2CC(C)=NN2)s1 | false | CCC1CCC(C2CCC(C)C2)C1 | C1=NNC(c2nncs2)C1 | 198.251 | 50.0637 | 0.957 | 6 | 1 | 23 | 59.4 |
CN(CC#C)S(=O)(=O)NC1CC1O | C#CCN(C)S(=O)(=O)NC1CC1O | false | CCCC(C)C(C)(C)CC1CC1C | C1CC1 | 204.251 | 47.9303 | -1.481 | 3 | 2 | 25 | 69.64 |
CS(=O)(=O)CN1CC(O)C(=O)N=C1 | CS(=O)(=O)CN1C=NC(=O)C(O)C1 | false | CC1CCC(CC(C)(C)C)CC1C | O=C1CCNC=N1 | 206.223 | 45.9226 | -1.7801 | 5 | 1 | 23 | 87.04 |
NCC1C2=CCNN=C2NS1(=O)=O | NCC1C2=CCNN=C2NS1(=O)=O | true | CCC1C2CCCCC2CC1(C)C | O=S1(=O)CC2=CCNN=C2N1 | 202.239 | 48.4186 | -1.9102 | 5 | 3 | 23 | 96.58 |
CCC1=CC(=O)C(Cl)=C(O)N1OC | CCc1cc(=O)c(Cl)c(O)n1OC | false | CCC1CC(C)C(C)C(C)C1CC | O=c1cc[nH]cc1 | 203.625 | 49.2588 | 0.8281 | 4 | 1 | 23 | 51.46 |
CC1C(CO)C11NC2CC1S2(=O)=O | CC1C(CO)C12NC1CC2S1(=O)=O | false | CCC1C(C)C12CC1CC2C1(C)C | O=S1(=O)C2CC1C1(CC1)N2 | 203.263 | 46.7193 | -0.9002 | 4 | 2 | 26 | 66.4 |
O=C(C#C)N1CC2=C(SN=C12)C#N | C#CC(=O)N1Cc2c1nsc2C#N | false | CCC(C)C1CC2C(CC)CCC12 | c1snc2c1CN2 | 189.199 | 46.852 | 0.49458 | 4 | 0 | 16 | 56.99 |
CC(C=C)C1=CC=NC(C=C)=C1Cl | C=Cc1nccc(C(C)C=C)c1Cl | false | CCC(C)C1CCCC(CC)C1C | c1ccncc1 | 193.677 | 57.95 | 3.6675 | 1 | 0 | 25 | 12.89 |
CC1=COC2(C)CS(=O)(=O)C(O)C12 | CC1=COC2(C)CS(=O)(=O)C(O)C12 | true | CC1CCC2(C)CC(C)(C)C(C)C12 | O=S1(=O)CC2C=COC2C1 | 204.247 | 46.5306 | 0.0421 | 4 | 1 | 25 | 63.6 |
CN1N=C(CCO)C(C=O)S1(=O)=O | CN1N=C(CCO)C(C=O)S1(=O)=O | true | CCCC1CC(C)C(C)(C)C1CC | O=S1(=O)CC=NN1 | 206.223 | 45.6726 | -1.4325 | 5 | 1 | 23 | 87.04 |
NN=C1COC(N1)=NC1=CSC=C1 | NN=C1COC(=Nc2ccsc2)N1 | false | CCC1CCC(CC2CCCC2)C1 | N=C1COC(=Nc2ccsc2)N1 | 196.235 | 52.1241 | 0.6276 | 5 | 2 | 21 | 72 |
CC1NC2C1(O)CON(C)S2(=O)=O | CC1NC2C1(O)CON(C)S2(=O)=O | true | CC1CCC2(C)C(C)CC2C1(C)C | O=S1(=O)NOCC2CNC21 | 208.239 | 43.9703 | -1.7579 | 5 | 2 | 25 | 78.87 |
CCC1(C)CC2C1(C)COS2(=O)=O | CCC1(C)CC2C1(C)COS2(=O)=O | true | CCC1(C)CC2C(C)(C)CCC21C | O=S1(=O)OCC2CCC21 | 204.291 | 49.7818 | 1.5413 | 3 | 0 | 29 | 43.37 |
CNCC(C)=CC(C)CS(C)(=O)=O | CNCC(C)=CC(C)CS(C)(=O)=O | true | CCCC(C)CC(C)CC(C)(C)C | 205.323 | 56.5585 | 0.8328 | 3 | 1 | 32 | 46.17 | |
ON1C2CC(C2=O)C(=C)N(O)C1=S | C=C1C2CC(C2=O)N(O)C(=S)N1O | false | CC1C(C)C(C)C2CC(C1C)C2C | C=C1NC(=S)NC2CC1C2=O | 200.219 | 45.891 | 0.1386 | 4 | 2 | 21 | 64.01 |
OCC1(CC2=CSC=C2)CON=C1 | OCC1(Cc2ccsc2)C=NOC1 | false | CCC1(CC2CCCC2)CCCC1 | C1=NOCC1Cc1ccsc1 | 197.259 | 51.9858 | 1.2853 | 4 | 1 | 24 | 41.82 |
CC1=NC2=C(CO)SC=C2CN1N | CC1=Nc2c(csc2CO)CN1N | false | CCC1CCC2CC(C)C(C)CC12 | C1=Nc2cscc2CN1 | 197.263 | 52.7412 | 0.9796 | 5 | 2 | 24 | 61.85 |
NN(C(N)=S)C1=CC2COC1C2O | NC(=S)N(N)C1=CC2COC1C2O | false | CC(C)C(C)C1CC2CCC1C2C | C1=CC2CC1CO2 | 201.251 | 50.1316 | -1.3209 | 4 | 3 | 24 | 84.74 |
CNC(C)C1=C(N=CS1)C#CC#C | C#CC#Cc1ncsc1C(C)NC | false | CCCCC1CCCC1C(C)CC | c1cscn1 | 190.271 | 55.2997 | 1.4082 | 3 | 1 | 23 | 24.92 |
CC1C(CC1C=O)OCS(C)(=O)=O | CC1C(C=O)CC1OCS(C)(=O)=O | false | CCC1CC(CCC(C)(C)C)C1C | C1CCC1 | 206.263 | 47.9188 | 0.2286 | 4 | 0 | 27 | 60.44 |
CC1=CN(N=CO1)C1=NNC=C1Cl | CC1=CN(c2n[nH]cc2Cl)N=CO1 | false | CC1CCCC(C2CCCC2C)C1 | C1=CN(c2cc[nH]n2)N=CO1 | 198.613 | 49.4107 | 1.7043 | 4 | 1 | 20 | 53.51 |
CN(C)C1=NOC(=NN)C(C)=C1Cl | Cc1c(Cl)c(N(C)C)noc1=NN | false | CCC1CCC(C(C)C)C(C)C1C | N=c1cccno1 | 202.645 | 50.3274 | 0.47682 | 5 | 1 | 24 | 67.65 |
CN1N=C(NC(N)=S)C(O)C11CC1 | CN1N=C(NC(N)=S)C(O)C12CC2 | false | CC(C)CC1CC(C)C2(CC2)C1C | C1=NNC2(C1)CC2 | 200.267 | 53.0909 | -1.028 | 4 | 3 | 25 | 73.88 |
CC1OC2C(C=CC#C)C1S2(=O)=O | C#CC=CC1C2OC(C)C1S2(=O)=O | false | CCCCC1C2CC(C)C1C2(C)C | O=S1(=O)C2COC1C2 | 198.243 | 48.5058 | 0.3338 | 3 | 0 | 23 | 43.37 |
OC1CONC(=S)NC(C=C)C#C1 | C=CC1C#CC(O)CONC(=S)N1 | false | CCC1CCC(C)CCCC(C)C1 | S=C1NCC#CCCON1 | 198.247 | 52.5892 | -0.6854 | 3 | 3 | 23 | 53.52 |
NC1=C2CCCCOCCC(S1)=C2 | Nc1sc2cc1CCCCOCC2 | false | CC1CC2CCCCCCCC1C2 | c1sc2cc1CCCCOCC2 | 197.303 | 56.1924 | 2.2257 | 3 | 1 | 28 | 35.25 |
NC(=S)NCC1=CCC=CCC1=O | NC(=S)NCC1=CCC=CCC1=O | true | CC(C)CCC1CCCCCC1C | O=C1C=CCC=CC1 | 196.275 | 56.2521 | 0.6651 | 2 | 2 | 25 | 55.12 |
CC12C3C=CCC3CN1CS2(=O)=O | CC12C3C=CCC3CN1CS2(=O)=O | true | CC1(C)CC2CC3CCCC3C21C | O=S1(=O)CN2CC3CC=CC3C21 | 199.275 | 49.6348 | 0.5964 | 3 | 0 | 26 | 37.38 |
CC1(NC(=O)NS1(=O)=O)C(N)C#C | C#CC(N)C1(C)NC(=O)NS1(=O)=O | false | CCC(C)C1(C)CC(C)CC1(C)C | O=C1NCS(=O)(=O)N1 | 203.223 | 45.8006 | -1.6943 | 4 | 3 | 22 | 101.29 |
O=S1(=O)NC2C3CC4NCC13OC24 | O=S1(=O)NC2C3OC14CNC3CC24 | false | CC1(C)CC2C3CC14CCC3CC24 | O=S1(=O)NC2C3OC14CNC3CC24 | 202.235 | 43.3452 | -1.6252 | 4 | 2 | 23 | 67.43 |
CC1=CC2C(CC#C)C(O1)S2(=O)=O | C#CCC1C2C=C(C)OC1S2(=O)=O | false | CCCC1C2CC(C)CC1C2(C)C | O=S1(=O)C2C=COC1C2 | 198.243 | 48.2778 | 0.683 | 3 | 0 | 23 | 43.37 |
OC(C1CC2NC2C1)S(=O)(=O)C#C | C#CS(=O)(=O)C(O)C1CC2NC2C1 | false | CCC(C)(C)C(C)C1CC2CC2C1 | C1CC2NC2C1 | 201.247 | 47.1953 | -0.9393 | 4 | 2 | 24 | 76.31 |
NC=C(C=O)N1CCCCNC1=S | NC=C(C=O)N1CCCCNC1=S | true | CCC(CC)C1CCCCCC1C | S=C1NCCCCN1 | 199.279 | 54.8751 | -0.0443 | 3 | 2 | 26 | 58.36 |
CN1NC(CNC1=S)C(CN)CO | CN1NC(C(CN)CO)CNC1=S | false | CCC(CC)C1CCC(C)C(C)C1 | S=C1NCCNN1 | 204.299 | 54.9176 | -1.7533 | 4 | 4 | 29 | 73.55 |
NC1C(CO)OC2=C(SC=N2)C1N | NC1c2scnc2OC(CO)C1N | false | CCC1CC2CCCC2C(C)C1C | c1nc2c(s1)CCCO2 | 201.251 | 48.5196 | -0.7765 | 6 | 3 | 24 | 94.39 |
CC1N(C)C(C)=CS(=O)(=O)C11CO1 | CC1=CS(=O)(=O)C2(CO2)C(C)N1C | false | CC1CC(C)(C)C2(CC2)C(C)C1C | O=S1(=O)C=CNCC12CO2 | 203.263 | 48.5848 | 0.3229 | 4 | 0 | 26 | 49.91 |
S=C1NN=CC2CC3CC(N3)C2N1 | S=C1NN=CC2CC3CC(N3)C2N1 | true | CC1CCCC2CC3CC(C3)C2C1 | S=C1NN=CC2CC3CC(N3)C2N1 | 196.279 | 54.5851 | -0.4311 | 3 | 3 | 25 | 48.45 |
C=CCOC1C(C=C)C2=NSC=C12 | C=CCOC1c2csnc2C1C=C | false | CCCCC1C(CC)C2CCCC12 | c1snc2c1CC2 | 193.271 | 53.942 | 2.67 | 3 | 0 | 24 | 22.12 |
CNC(=O)N1CS(=O)(=O)C(O)C=N1 | CNC(=O)N1CS(=O)(=O)C(O)C=N1 | true | CCC(C)C1CCC(C)C(C)(C)C1 | O=S1(=O)CC=NNC1 | 207.211 | 44.5803 | -1.6821 | 5 | 2 | 22 | 99.07 |
CCS(=O)(=O)C1CON=CC1C#N | CCS(=O)(=O)C1CON=CC1C#N | true | CCC1CCCCC1C(C)(C)CC | C1=NOCCC1 | 202.235 | 46.7958 | -0.05452 | 5 | 0 | 23 | 79.52 |
S=C1N2C(C#C)C2C2CNCCN12 | C#CC1C2C3CNCCN3C(=S)N12 | false | CCC1C2C(C)C3CCCCC3C12 | S=C1N2CCNCC2C2CN12 | 193.275 | 54.2097 | -0.7553 | 2 | 1 | 24 | 18.28 |
CC1=C(Cl)C2=C(CC(N)(CO)C2)O1 | Cc1oc2c(c1Cl)CC(N)(CO)C2 | false | CCC1(C)CC2CC(C)C(C)C2C1 | c1cc2c(o1)CCC2 | 201.653 | 49.8672 | 1.02982 | 3 | 2 | 25 | 59.39 |
CCC1=CSN=C1C(NN)=NOC | CCc1csnc1C(=NOC)NN | false | CCCC(CC)C1CCCC1CC | c1cnsc1 | 200.267 | 52.3611 | 0.4768 | 5 | 2 | 25 | 72.53 |
CCC(C)N=CNC=CS(O)(=O)=O | CCC(C)N=CNC=CS(=O)(=O)O | false | CCC(C)CCCCCC(C)(C)C | 206.267 | 52.0693 | 0.7618 | 3 | 2 | 27 | 78.76 | |
CC1CC(O1)S(=O)(=O)C1OCC=C1 | CC1CC(S(=O)(=O)C2C=CCO2)O1 | false | CC1CC(C(C)(C)C2CCCC2)C1 | O=S(=O)(C1C=CCO1)C1CCO1 | 204.247 | 46.7518 | 0.4486 | 4 | 0 | 25 | 52.6 |
CC1=NSN=C1C(=C)C=CC(O)=O | C=C(C=CC(=O)O)c1nsnc1C | false | CC(C)CCC(C)C1CCCC1C | c1cnsn1 | 196.231 | 50.4558 | 1.50052 | 4 | 1 | 21 | 63.08 |
CC1N(C)C(C)C2=C(CO)SC=C12 | CC1c2csc(CO)c2C(C)N1C | false | CCC1CCC2C(C)C(C)C(C)C12 | c1scc2c1CNC2 | 197.303 | 54.8348 | 2.3078 | 3 | 1 | 28 | 23.47 |
CCC1=CS(=O)(=O)C=C1CCC=O | CCC1=CS(=O)(=O)C=C1CCC=O | true | CCCCC1CC(C)(C)CC1CC | O=S1(=O)C=CC=C1 | 200.259 | 50.6748 | 1.5717 | 3 | 0 | 25 | 51.21 |
COC1OC2=CSC(CN)=C2C1=C | C=C1c2c(csc2CN)OC1OC | false | CCC1CC2CCC(CC)C2C1C | C=C1COc2cscc21 | 197.259 | 52.6694 | 1.5849 | 4 | 1 | 24 | 44.48 |
CS(=O)(=O)NC=C1CCNNC1=O | CS(=O)(=O)NC=C1CCNNC1=O | true | CC1CCCCC1CCC(C)(C)C | C=C1CCNNC1=O | 205.239 | 46.8249 | -1.556 | 4 | 3 | 24 | 87.3 |
CCCN(C)S(=O)(=O)C(C=O)C#N | CCCN(C)S(=O)(=O)C(C#N)C=O | false | CCCC(C)C(C)(C)C(CC)CC | 204.251 | 47.3058 | -0.25092 | 4 | 0 | 25 | 78.24 | |
CC(CC#C)N1SC(C=O)=CC1=O | C#CCC(C)n1sc(C=O)cc1=O | false | CCCC(C)C1CC(CC)CC1C | O=c1ccs[nH]1 | 195.243 | 52.1275 | 1.3066 | 4 | 0 | 22 | 39.07 |
OCC1N(C=O)C2=CC=C(Cl)C=C12 | O=CN1c2ccc(Cl)cc2C1CO | false | CCC1C(CC)C2CC(C)CCC12 | c1ccc2c(c1)CN2 | 197.621 | 49.8218 | 1.3498 | 2 | 1 | 21 | 40.54 |
C=CC1=C2NC(=N)CC=CC2=CS1 | C=Cc1scc2c1NC(=N)CC=C2 | false | CCC1CCC2CCCC(C)CC12 | N=C1CC=Cc2cscc2N1 | 190.271 | 59.4104 | 3.19717 | 2 | 2 | 23 | 35.88 |
CC1(C)NC2(CNS(=O)(=O)C2)C1O | CC1(C)NC2(CNS(=O)(=O)C2)C1O | true | CC1C(C)(C)CC12CCC(C)(C)C2 | O=S1(=O)CC2(CCN2)CN1 | 206.267 | 47.742 | -1.5991 | 4 | 3 | 27 | 78.43 |
CN1NC2(C)CC(=O)CC2S1(=O)=O | CN1NC2(C)CC(=O)CC2S1(=O)=O | true | CC1CC2C(C)(C1)CC(C)C2(C)C | O=C1CC2NNS(=O)(=O)C2C1 | 204.251 | 46.2525 | -0.7436 | 4 | 1 | 25 | 66.48 |
COC1=C2C(OC(C)C2=NS1)C#C | C#CC1OC(C)c2nsc(OC)c21 | false | CCC1CCC2C(C)CC(CC)C12 | c1snc2c1COC2 | 195.243 | 49.74 | 1.9172 | 4 | 0 | 22 | 31.35 |
OC(CCOC=O)C1CNC(=S)N1 | O=COCCC(O)C1CNC(=S)N1 | false | CCCCCC(C)C1CCC(C)C1 | S=C1NCCN1 | 204.251 | 50.1642 | -1.2433 | 4 | 3 | 25 | 70.59 |
CC=CC1=NC(COCC#N)=CS1 | CC=Cc1nc(COCC#N)cs1 | false | CCCCCC1CCC(CCC)C1 | c1cscn1 | 194.259 | 52.091 | 2.21638 | 4 | 0 | 23 | 45.91 |
O=S1(=O)CNC2C3CC3CC2NN1 | O=S1(=O)CNC2C(CC3CC32)NN1 | false | CC1(C)CCC2CC3CC3C2CC1 | O=S1(=O)CNC2C(CC3CC32)NN1 | 203.267 | 46.9839 | -1.2519 | 4 | 3 | 26 | 70.23 |
C1N(CC2=C1ON=C2)C1=CSC=C1 | c1cc(N2Cc3cnoc3C2)cs1 | false | C1CCC(C2CC3CCCC3C2)C1 | c1cc(N2Cc3cnoc3C2)cs1 | 192.243 | 50.709 | 2.2563 | 4 | 0 | 21 | 29.27 |
CCCC1=C(O)SC(N=CNC)=N1 | CCCc1nc(N=CNC)sc1O | false | CCCCC1CC(C)C(CCC)C1 | c1cscn1 | 199.279 | 54.9855 | 1.6804 | 4 | 2 | 26 | 57.51 |
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