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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCC1C(C)S(=O)(=O)N1C(C)(C)C | CCC1C(C)S(=O)(=O)N1C(C)(C)C | true | CCC1C(C)C(C)(C)C1C(C)(C)C | O=S1(=O)CCN1 | 205.323 | 54.0528 | 1.5974 | 2 | 0 | 32 | 37.38 |
NN1C2C3CC(C3)C2=NNS1(=O)=O | NN1C2C(=NNS1(=O)=O)C1CC2C1 | false | CC1C2C3CC(C3)C2CCC1(C)C | O=S1(=O)NN=C2C3CC(C3)C2N1 | 202.239 | 45.5189 | -1.2255 | 4 | 2 | 23 | 87.79 |
CC(=C)CS(=O)(=O)CC1(CO1)C#N | C=C(C)CS(=O)(=O)CC1(C#N)CO1 | false | CCC1(CC(C)(C)CC(C)C)CC1 | C1CO1 | 201.247 | 47.7638 | 0.26988 | 4 | 0 | 24 | 70.46 |
CC(N)CCC1=CSC2=C1N=CN2 | CC(N)CCc1csc2[nH]cnc12 | false | CC(C)CCC1CCC2CCCC21 | c1nc2ccsc2[nH]1 | 195.291 | 55.9411 | 1.9042 | 3 | 2 | 26 | 54.7 |
OCC1CC(C#N)N2SC(=N)N=C12 | N#CC1CC(CO)c2nc(=N)sn21 | false | CCC1CC(CC)C2CC(C)CC12 | N=c1nc2n(s1)CCC2 | 196.235 | 45.0525 | -0.03165 | 6 | 2 | 21 | 85.69 |
NC(=O)C1CC11CN2SC=NC2=N1 | NC(=O)C1CC12CN1SC=NC1=N2 | false | CC(C)C1CC12CC1CCCC1C2 | C1=NC2=NC3(CC3)CN2S1 | 196.235 | 50.2564 | -0.4079 | 5 | 1 | 21 | 71.05 |
CC12COC(C1)C1=C(NC2)N=CS1 | CC12CNc3ncsc3C(C1)OC2 | false | CC12CCC3CCCC3C(CC1)C2 | c1nc2c(s1)C1CC(CN2)CO1 | 196.275 | 52.0207 | 2.0363 | 4 | 1 | 25 | 34.15 |
OC1CC11NN2SC=CC2=NC1=N | N=C1N=C2C=CSN2NC12CC2O | false | CC1CC2CCCC2CC12CC2C | N=C1N=C2C=CSN2NC12CC2 | 196.235 | 50.2222 | -0.13873 | 5 | 3 | 21 | 71.71 |
CS(=O)(=O)N1CC(=C)C2CC(N)C12 | C=C1CN(S(C)(=O)=O)C2C(N)CC12 | false | CC1CC(C(C)(C)C)C2C(C)CC12 | C=C1CNC2CCC12 | 202.279 | 50.5602 | -0.4664 | 3 | 1 | 27 | 63.4 |
CCC1CCON=C2NN=C(N1)S2 | CCC1CCON=C2NN=C(N1)S2 | true | CCC1CCCCC2CCC(C1)C2 | C1CNC2=NNC(=NOC1)S2 | 200.267 | 53.3804 | 0.6533 | 6 | 2 | 25 | 58.01 |
CC(=N)N1OC2=CSC(O)=C2C1=C | C=C1c2c(csc2O)ON1C(C)=N | false | CC(C)C1CC2CCC(C)C2C1C | C=C1NOc2cscc21 | 196.231 | 50.8855 | 2.03097 | 4 | 2 | 21 | 56.55 |
CCC1CC(=O)N1C1=CSC=C1N | CCC1CC(=O)N1c1cscc1N | false | CCC1CC(C)C1C1CCCC1C | O=C1CCN1c1ccsc1 | 196.275 | 54.9134 | 1.8456 | 3 | 1 | 25 | 46.33 |
CC=NNCC(C=C)S(=O)(=O)C=C | C=CC(CNN=CC)S(=O)(=O)C=C | false | CCCCCC(CC)C(C)(C)CC | 202.279 | 55.2705 | 0.6946 | 4 | 1 | 27 | 58.53 | |
CC1(NC(=S)NCC1=C)C(=O)NN | C=C1CNC(=S)NC1(C)C(=O)NN | false | CCC(C)C1(C)CC(C)CCC1C | C=C1CNC(=S)NC1 | 200.267 | 53.6115 | -1.2311 | 3 | 4 | 25 | 79.18 |
CN1C=CC(Cl)=C1C1=CNC(=O)S1 | Cn1ccc(Cl)c1-c1c[nH]c(=O)s1 | false | CC1CCC(C2C(C)CCC2C)C1 | O=c1[nH]cc(-c2ccc[nH]2)s1 | 214.677 | 54.3567 | 2.0953 | 3 | 1 | 20 | 37.79 |
CC1=NNCC=CC2=CC(O1)=CS2 | CC1=NNCC=Cc2cc(cs2)O1 | false | CC1CCCCCC2CCC(C1)C2 | C1=Cc2cc(cs2)OC=NNC1 | 194.259 | 55.0927 | 2.0767 | 4 | 1 | 23 | 33.62 |
C=CC1=NC=C(S1)C(=N)NN1CC1 | C=Cc1ncc(C(=N)NN2CC2)s1 | false | CCC1CCC(C(C)CC2CC2)C1 | N=C(NN1CC1)c1cncs1 | 194.263 | 53.7424 | 0.93167 | 4 | 2 | 23 | 51.78 |
CC1(CN=CN1N=CN)S(C)(=O)=O | CC1(S(C)(=O)=O)CN=CN1N=CN | false | CCCC1CCCC1(C)C(C)(C)C | C1=NCCN1 | 204.255 | 51.1262 | -1.0069 | 5 | 1 | 25 | 88.12 |
CON=C(C=C)C#CC1=CSC=N1 | C=CC(C#Cc1cscn1)=NOC | false | CCCC(CC)CCC1CCCC1 | c1cscn1 | 192.243 | 53.633 | 1.683 | 4 | 0 | 21 | 34.48 |
CNC(=S)N1CC(=CC1(C)C)C#N | CNC(=S)N1CC(C#N)=CC1(C)C | false | CCC1CC(C(C)CC)C(C)(C)C1 | C1=CCNC1 | 195.291 | 56.1387 | 1.03488 | 2 | 1 | 26 | 39.06 |
ON1SC=C(CC#CCC#N)C1=O | N#CCC#CCc1csn(O)c1=O | false | CCCCCCC1CCC(C)C1C | O=c1ccs[nH]1 | 194.215 | 47.4735 | 0.60668 | 5 | 1 | 19 | 66.02 |
CC1NC2=C(N(N)C(N)=C2Cl)C1=C | C=C1c2c(c(Cl)c(N)n2N)NC1C | false | CC1CC2C(C)C(C)C(C)C2C1C | C=C1CNc2cc[nH]c21 | 198.657 | 56.1235 | 1.2647 | 4 | 3 | 24 | 69 |
COC12CCC(C3C(C)C13)S2(=O)=O | COC12CCC(C3C(C)C31)S2(=O)=O | false | CCC12CCC(C3C(C)C31)C2(C)C | O=S1(=O)C2CCC1C1CC12 | 202.275 | 47.8258 | 0.802 | 3 | 0 | 27 | 43.37 |
CNN1C2CCC(C=O)C2NC1=S | CNN1C(=S)NC2C(C=O)CCC21 | false | CCC1CCC2C(CC)C(C)CC12 | S=C1NC2CCCC2N1 | 199.279 | 52.9964 | -0.343 | 3 | 2 | 26 | 44.37 |
CON(CCC=O)C(=S)N(C)C=O | CON(CCC=O)C(=S)N(C)C=O | true | CCCCC(CC)C(C)C(C)CC | 204.251 | 50.821 | -0.1881 | 4 | 0 | 25 | 49.85 | |
NC1C2OC2C(=O)N2C(=N)SC=C12 | N=c1scc2n1C(=O)C1OC1C2N | false | CC1CCC2C(C)C3CC3C(C)C12 | N=c1scc2n1C(=O)C1OC1C2 | 197.219 | 44.3796 | -0.54993 | 6 | 2 | 20 | 84.4 |
CCC(C)(O)C(=C)OC1=CSC=C1 | C=C(Oc1ccsc1)C(C)(O)CC | false | CCC(C)(C)C(C)CC1CCCC1 | c1ccsc1 | 198.287 | 55.0018 | 2.8016 | 3 | 1 | 27 | 29.46 |
CCC1=NCC(O)S(=O)(=O)CNN1 | CCC1=NCC(O)S(=O)(=O)CNN1 | true | CCC1CCCC(C)(C)C(C)CC1 | O=S1(=O)CCN=CNNC1 | 207.255 | 48.658 | -1.4066 | 6 | 3 | 26 | 90.79 |
OCC1CCON=C1C1=CC=NS1 | OCC1CCON=C1c1ccns1 | false | CCC1CCCCC1C1CCCC1 | c1cc(C2=NOCCC2)sn1 | 198.247 | 49.7958 | 0.876 | 5 | 1 | 23 | 54.71 |
NC1CC(C#C)(C1C#C)S(N)(=O)=O | C#CC1C(N)CC1(C#C)S(N)(=O)=O | false | CCC1C(C)CC1(CC)C(C)(C)C | C1CCC1 | 198.247 | 49.5866 | -1.3727 | 3 | 2 | 23 | 86.18 |
CC12OS(=O)(=O)C1C(O)CC1CC21 | CC12OS(=O)(=O)C1C(O)CC1CC12 | false | CC1CC2CC2C2(C)CC(C)(C)C12 | O=S1(=O)OC2C3CC3CCC21 | 204.247 | 44.4186 | -0.1256 | 4 | 1 | 25 | 63.6 |
NC1=NSC2=C1N(CCO)C=C2Cl | Nc1nsc2c(Cl)cn(CCO)c12 | false | CCCC1CC(C)C2CCC(C)C12 | c1cc2sncc2[nH]1 | 217.681 | 54.1182 | 1.3257 | 5 | 2 | 21 | 64.07 |
CCC(=C)N1C=NC2=C(N)SN=C12 | C=C(CC)n1cnc2c(N)snc21 | false | CCC(C)C1CCC2C(C)CCC12 | c1nc2csnc2[nH]1 | 194.263 | 55.4384 | 1.9557 | 5 | 1 | 23 | 56.73 |
CNC1=C2N(SC1=O)C=CN2C=N | CNc1c(=O)sn2ccn(C=N)c12 | false | CCC1CCC2CC(C)C(CC)C12 | O=c1cc2[nH]ccn2s1 | 196.235 | 53.2624 | 0.65937 | 6 | 2 | 21 | 62.29 |
C=NN=CC1=CC(=CS1)C(=O)C#N | C=NN=Cc1cc(C(=O)C#N)cs1 | false | CCCCC1CCC(C(C)CC)C1 | c1ccsc1 | 191.215 | 51.4055 | 1.48888 | 5 | 0 | 18 | 65.58 |
CN1C2C(C)(O)C2(C)S(=O)(=O)C1=O | CN1C(=O)S(=O)(=O)C2(C)C1C2(C)O | false | CC1C(C)C(C)(C)C2(C)C1C2(C)C | O=C1NC2CC2S1(=O)=O | 205.235 | 44.8956 | -0.6415 | 4 | 1 | 24 | 74.68 |
CC(=CS(=O)(=O)C1OC=NO1)C#C | C#CC(C)=CS(=O)(=O)C1OC=NO1 | false | CCC(C)CC(C)(C)C1CCCC1 | C1=NOCO1 | 201.203 | 45.9598 | 0.2119 | 5 | 0 | 20 | 64.96 |
CC12NC3C4C3C1(C)OS(=O)(=O)C24 | CC12NC3C4C3C1(C)OS(=O)(=O)C42 | false | CC1(C)CC2(C)C3C4CC2(C)C1C43 | O=S1(=O)OC2C3NC4C2C4C31 | 201.247 | 44.5065 | -0.5362 | 4 | 1 | 24 | 55.4 |
CC1N=CNCC1S(=O)(=O)C(C)=C | C=C(C)S(=O)(=O)C1CNC=NC1C | false | CC1CCCCC1C(C)(C)C(C)C | C1=NCCCN1 | 202.279 | 53.4785 | 0.3234 | 4 | 1 | 27 | 58.53 |
CC(N)CC(C)(C)S(=O)(=O)NC=N | CC(N)CC(C)(C)S(=O)(=O)NC=N | true | CCCC(C)(C)C(C)(C)CC(C)C | 207.299 | 53.1846 | 0.02877 | 4 | 3 | 30 | 96.04 | |
ONC(=S)N1CC1C1CC=CC=C1 | ONC(=S)N1CC1C1C=CC=CC1 | false | CCC(C)C1CC1C1CCCCC1 | C1=CCC(C2CN2)C=C1 | 196.275 | 54.4012 | 1.0666 | 2 | 2 | 25 | 35.27 |
COC1=CSC(C)=C1C=CC#CC | CC#CC=Cc1c(OC)csc1C | false | CCCCCC1C(C)CCC1CC | c1ccsc1 | 192.283 | 58.092 | 3.10162 | 2 | 0 | 25 | 9.23 |
NCCC1=CC2=NCS(=O)(=O)N2S1 | NCCC1=CC2=NCS(=O)(=O)N2S1 | true | CCCC1CC2CCC(C)(C)C2C1 | O=S1(=O)CN=C2C=CSN21 | 219.291 | 52.4062 | -0.1177 | 5 | 1 | 22 | 75.76 |
C=C1OC2C(=O)C1CC1=NSN=C21 | C=C1OC2C(=O)C1Cc1nsnc12 | false | CC1CC2C(C)C1CC1CCCC12 | C=C1OC2C(=O)C1Cc1nsnc12 | 194.215 | 45.076 | 0.8645 | 5 | 0 | 19 | 52.08 |
NC12C(CC3NC1C3O)OS2(=O)=O | NC12C(CC3NC1C3O)OS2(=O)=O | true | CC1C2CC3CC(C)(C)C3(C)C1C2 | O=S1(=O)OC2CC3CC(N3)C21 | 206.223 | 42.0467 | -2.525 | 6 | 3 | 23 | 101.65 |
CNCC(C)C1(CNC(N)=S)CO1 | CNCC(C)C1(CNC(N)=S)CO1 | true | CCCC(C)C1(CCC(C)C)CC1 | C1CO1 | 203.311 | 56.5618 | -0.5559 | 3 | 3 | 30 | 62.61 |
NC(=S)N1CCC2C3C(CCN23)N1 | NC(=S)N1CCC2C3C(CCN23)N1 | true | CC(C)C1CCC2C3CCC(C1)C23 | C1CC2C3C(CCN23)NN1 | 198.295 | 53.9311 | -0.7346 | 3 | 2 | 27 | 44.3 |
CN1NC(=N)C2=C(O)C=C(Cl)C=C12 | Cn1[nH]c(=N)c2c(O)cc(Cl)cc21 | false | CC1CC(C)C2C(C)CC(C)C2C1 | N=c1[nH][nH]c2ccccc12 | 197.625 | 49.7992 | 1.34487 | 3 | 3 | 21 | 64.8 |
NC(=S)NCC(=CCNC=N)C#N | N#CC(=CCNC=N)CNC(N)=S | false | CCCCCC(CC)CCC(C)C | 197.267 | 55.2705 | -0.53375 | 3 | 4 | 24 | 97.72 | |
CC(C)OC1=NN=C(S1)C(O)CO | CC(C)Oc1nnc(C(O)CO)s1 | false | CCC(C)C1CCC(CC(C)C)C1 | c1nncs1 | 204.251 | 47.7186 | 0.351 | 6 | 2 | 25 | 75.47 |
OC1CC2(CCC1S2(=O)=O)C1CO1 | O=S1(=O)C2CCC1(C1CO1)CC2O | false | CC1CC2(C3CC3)CCC1C2(C)C | O=S1(=O)C2CCC1(C1CO1)CC2 | 204.247 | 45.0366 | -0.5342 | 4 | 1 | 25 | 66.9 |
O=C1C=COC2=C(N=NS2)C2OC12 | O=C1C=COc2snnc2C2OC12 | false | CC1CCCC2CCCC2C2CC12 | O=C1C=COc2snnc2C2OC12 | 196.187 | 42.298 | 0.4532 | 6 | 0 | 17 | 64.61 |
CNC(C=C(C)S(=O)(=O)C#C)C#N | C#CS(=O)(=O)C(C)=CC(C#N)NC | false | CCC(CC)CC(C)C(C)(C)CC | 198.247 | 49.9705 | 0.00728 | 4 | 1 | 23 | 69.96 | |
OC(=O)C1C2COC1CNC(=S)N2 | O=C(O)C1C2COC1CNC(=S)N2 | false | CC1CCC2CCC(C1)C2C(C)C | S=C1NCC2CC(CO2)N1 | 202.235 | 48.3902 | -1.0677 | 3 | 3 | 23 | 70.59 |
CC1N(NC=N)C(=S)N(C)C1(C)C | CC1N(NC=N)C(=S)N(C)C1(C)C | true | CCCC1C(C)C(C)C(C)(C)C1C | S=C1NCCN1 | 200.311 | 57.6604 | 0.79747 | 2 | 2 | 29 | 42.36 |
NN1C=C2N(SC3=C2CCO3)C1=N | N=c1n(N)cc2c3c(sn12)OCC3 | false | CC1CC2C3CCCC3CC2C1C | N=c1[nH]cc2c3c(sn12)OCC3 | 196.235 | 48.4681 | -0.06953 | 6 | 2 | 21 | 68.44 |
CCC(=C)N1C=C(Cl)C=C1N1CC1 | C=C(CC)n1cc(Cl)cc1N1CC1 | false | CCC(C)C1CC(C)CC1C1CC1 | c1c[nH]c(N2CC2)c1 | 196.681 | 57.276 | 2.8422 | 2 | 0 | 26 | 7.94 |
CC(O)C1=C(Cl)C2=C(S1)C=NN2C | CC(O)c1sc2cnn(C)c2c1Cl | false | CC(C)C1CC2CCC(C)C2C1C | c1cc2[nH]ncc2s1 | 216.693 | 54.2348 | 2.3415 | 4 | 1 | 22 | 38.05 |
CCCC1=C2C(N)C(OC)C2=CS1 | CCCc1scc2c1C(N)C2OC | false | CCCC1CCC2C(CC)C(C)C12 | c1scc2c1CC2 | 197.303 | 54.9924 | 2.4015 | 3 | 1 | 28 | 35.25 |
CC1OS(=O)(=O)C(CO)C2COC12 | CC1OS(=O)(=O)C(CO)C2COC12 | true | CCC1C2CCC2C(C)CC1(C)C | O=S1(=O)CC2COC2CO1 | 208.235 | 43.5706 | -0.8892 | 5 | 1 | 25 | 72.83 |
CC(C=C)=COC1=CC(N)=C(O)S1 | C=CC(C)=COc1cc(N)c(O)s1 | false | CCC(C)CCC1CC(C)C(C)C1 | c1ccsc1 | 197.259 | 54.9782 | 2.5045 | 4 | 2 | 24 | 55.48 |
NCC1=CN2N=C(CCO)N=C2S1 | NCc1cn2nc(CCO)nc2s1 | false | CCCC1CC2CC(CC)CC2C1 | c1nc2sccn2n1 | 198.251 | 49.5452 | -0.2157 | 6 | 2 | 23 | 76.44 |
CCC(CC=C(C)C)S(=O)(=O)C#C | C#CS(=O)(=O)C(CC)CC=C(C)C | false | CCC(CCC(C)C)C(C)(C)CC | 200.303 | 55.8798 | 2.1268 | 2 | 0 | 29 | 34.14 | |
CN=C1NN=COCC(=C)S1(=O)=O | C=C1COC=NNC(=NC)S1(=O)=O | false | CCC1CCCCCC(C)C1(C)C | C=C1COC=NNC(=N)S1(=O)=O | 203.223 | 48.9985 | -0.5362 | 5 | 1 | 22 | 80.12 |
NN=CC#CC1NS(=O)(=O)C1C#C | C#CC1C(C#CC=NN)NS1(=O)=O | false | CCCCCC1CC(C)(C)C1CC | O=S1(=O)CCN1 | 197.219 | 48.9199 | -1.7623 | 4 | 2 | 20 | 84.55 |
COCOC1=C(OC(S1)=NN)C=C | C=Cc1oc(=NN)sc1OCOC | false | CCCCC1CC(CC)CC1CC | N=c1occs1 | 202.235 | 48.9304 | 0.7412 | 6 | 1 | 23 | 69.98 |
CS(=O)(=O)C12CC3CC(OC1)C3N2 | CS(=O)(=O)C12COC3CC(C1)C3N2 | false | CC(C)(C)C12CCC3CC(C1)C3C2 | C1OC2CC3CC1NC32 | 203.263 | 46.9625 | -0.4921 | 4 | 1 | 26 | 55.4 |
CCC1=COS(=O)(=O)C1=CC=CC | CC=CC=C1C(CC)=COS1(=O)=O | false | CCCCC1C(CC)CCC1(C)C | C=C1C=COS1(=O)=O | 200.259 | 51.2758 | 2.1003 | 3 | 0 | 25 | 43.37 |
CCC(=C)C(C)=NOS(=O)(=O)CO | C=C(CC)C(C)=NOS(=O)(=O)CO | false | CCC(C)C(C)CCC(C)(C)CC | 207.251 | 49.6306 | 0.6247 | 5 | 1 | 26 | 75.96 | |
O=S1(=O)NC=CN2CCCCC2=C1 | O=S1(=O)C=C2CCCCN2C=CN1 | false | CC1(C)CCCC2CCCCC2C1 | O=S1(=O)C=C2CCCCN2C=CN1 | 200.263 | 49.8355 | 0.7179 | 3 | 1 | 25 | 49.41 |
C=CC12CNC1C1=C(N=CS1)C2=O | C=CC12CNC1c1scnc1C2=O | false | CCC12CCC1C1CCCC1C2C | O=C1c2ncsc2C2NCC12 | 192.243 | 49.8182 | 1.1561 | 4 | 1 | 21 | 41.99 |
COC(=CCC#C)S(=O)(=O)C=NO | C#CCC=C(OC)S(=O)(=O)C=NO | false | CCCCC(CC)C(C)(C)CCC | 203.219 | 47.7403 | 0.3298 | 5 | 1 | 22 | 75.96 | |
O=CC(=O)CN1C=CC2=C1SN=C2 | O=CC(=O)Cn1ccc2cnsc21 | false | CCC(C)CC1CCC2CCCC21 | c1cc2cnsc2[nH]1 | 194.215 | 48.681 | 0.8658 | 5 | 0 | 19 | 51.96 |
NN=CNS(=O)(=O)C1(O)CCC1O | NN=CNS(=O)(=O)C1(O)CCC1O | true | CCCCC(C)(C)C1(C)CCC1C | C1CCC1 | 209.227 | 44.9255 | -2.3489 | 6 | 4 | 24 | 125.01 |
CNC(=O)C(C)N1N=CC(Cl)=C1N | CNC(=O)C(C)n1ncc(Cl)c1N | false | CCC(C)C(C)C1CCC(C)C1C | c1cn[nH]c1 | 202.645 | 50.4271 | 0.4257 | 4 | 2 | 24 | 72.94 |
CC1C2OS(=O)(=O)NCC1(N)C2O | CC1C2OS(=O)(=O)NCC1(N)C2O | true | CC1C2CC(C)(C)CCC1(C)C2C | O=S1(=O)NCC2CC(C2)O1 | 208.239 | 43.8847 | -2.0723 | 5 | 3 | 25 | 101.65 |
CC#CC1=C(SC=N1)C1=NC=CN1 | CC#Cc1ncsc1-c1ncc[nH]1 | false | CCCC1CCCC1C1CCCC1 | c1c[nH]c(-c2cncs2)n1 | 189.243 | 52.2477 | 1.9046 | 3 | 1 | 20 | 41.57 |
ON1CS(=O)(=O)OC2(CC2)CC1=N | N=C1CC2(CC2)OS(=O)(=O)CN1O | false | CC1CC(C)(C)CC2(CC2)CC1C | N=C1CC2(CC2)OS(=O)(=O)CN1 | 206.223 | 42.806 | -0.10493 | 5 | 2 | 23 | 90.69 |
CC1NNC(=S)NCC1OCCN | CC1NNC(=S)NCC1OCCN | true | CCCCC1CCC(C)CCC1C | S=C1NCCCNN1 | 204.299 | 55.1285 | -1.2989 | 4 | 4 | 29 | 71.34 |
CN=CNC(=S)NC=CC(O)C#C | C#CC(O)C=CNC(=S)NC=NC | false | CCCCC(C)CCCC(C)CC | 197.263 | 57.2652 | -0.3836 | 3 | 3 | 24 | 56.65 | |
CCNC(=S)N(C=C)C(C#C)C#N | C#CC(C#N)N(C=C)C(=S)NCC | false | CCCC(C)C(CC)C(CC)CC | 193.275 | 56.5447 | 0.85168 | 2 | 1 | 24 | 39.06 | |
CC=NNS(=O)(=O)C1(C)CC1C=C | C=CC1CC1(C)S(=O)(=O)NN=CC | false | CCCCC(C)(C)C1(C)CC1CC | C1CC1 | 202.279 | 52.9305 | 0.8761 | 3 | 1 | 27 | 58.53 |
CC(=C)C1=CC(NNC(=S)N1)C#C | C#CC1C=C(C(=C)C)NC(=S)NN1 | false | CCC1CCC(C)CC(C(C)C)C1 | S=C1NC=CCNN1 | 193.275 | 57.5231 | 0.4305 | 2 | 3 | 24 | 36.09 |
CN1NCS(=O)(=O)CCC#CC1=O | CN1NCS(=O)(=O)CCC#CC1=O | true | CC1CCCCC(C)(C)CCC1C | O=C1C#CCCS(=O)(=O)CNN1 | 202.235 | 46.9525 | -1.2712 | 4 | 1 | 23 | 66.48 |
COC1=COC2CC1C1=NSN=C21 | COC1=COC2CC1c1nsnc12 | false | CCC1CCC2CC1C1CCCC21 | C1=CC2CC(O1)c1nsnc12 | 196.231 | 46.185 | 1.5845 | 5 | 0 | 21 | 44.24 |
COC1CCC2C1C2C1=CSC=N1 | COC1CCC2C(c3cscn3)C12 | false | CCC1CCC2C1C2C1CCCC1 | c1nc(C2C3CCCC32)cs1 | 195.287 | 51.866 | 2.2815 | 3 | 0 | 26 | 22.12 |
CC1=CC(NN=CC(=C)CN)=NS1 | C=C(C=NNc1cc(C)sn1)CN | false | CCC(C)CCCC1CCC(C)C1 | c1cnsc1 | 196.279 | 57.1601 | 1.36412 | 5 | 2 | 25 | 63.3 |
CC(C)CC=NN1C=C(C)SC1=N | Cc1cn(N=CCC(C)C)c(=N)s1 | false | CC(C)CCCC1CC(C)CC1C | N=c1[nH]ccs1 | 197.307 | 56.2457 | 2.21749 | 4 | 1 | 28 | 41.14 |
CN1C2CCC(CO)CC1S2(=O)=O | CN1C2CCC(CO)CC1S2(=O)=O | true | CCC1CCC2C(C)C(C1)C2(C)C | O=S1(=O)C2CCCCC1N2 | 205.279 | 48.6856 | -0.2088 | 4 | 1 | 28 | 57.61 |
CCNC1=CC(C2CN2)=C(S1)C#C | C#Cc1sc(NCC)cc1C1CN1 | false | CCCC1CC(CC)C(C2CC2)C1 | c1cc(C2CN2)cs1 | 192.287 | 57.1614 | 1.8055 | 3 | 2 | 25 | 33.97 |
NC1=NC2=C(CCC1=O)C(O)=CS2 | NC1=Nc2scc(O)c2CCC1=O | false | CC1CCC2C(C)CCC2CC1C | O=C1C=Nc2sccc2CC1 | 196.231 | 50.5942 | 0.9577 | 5 | 2 | 21 | 75.68 |
CC1=NC(NCC2CN2)=C(S1)C=O | Cc1nc(NCC2CN2)c(C=O)s1 | false | CCC1CC(C)CC1CCC1CC1 | c1nc(NCC2CN2)cs1 | 197.263 | 52.5189 | 0.64772 | 5 | 2 | 24 | 63.93 |
CON1C(=C)CC2(C)CN2S1(=O)=O | C=C1CC2(C)CN2S(=O)(=O)N1OC | false | CCC1C(C)CC2(C)CC2C1(C)C | C=C1CC2CN2S(=O)(=O)N1 | 204.251 | 46.6358 | 0.0863 | 3 | 0 | 25 | 49.62 |
CC=CC1=CN(C)N(C(N)=S)C1=O | CC=Cc1cn(C)n(C(N)=S)c1=O | false | CCCC1CC(C)C(C(C)C)C1C | O=c1cc[nH][nH]1 | 197.263 | 56.5644 | 0.3116 | 4 | 1 | 24 | 52.95 |
O=C1OCC1C1=CN=C(CC#C)S1 | C#CCc1ncc(C2COC2=O)s1 | false | CCCC1CCC(C2CCC2C)C1 | O=C1OCC1c1cncs1 | 193.227 | 48.351 | 0.9592 | 4 | 0 | 20 | 39.19 |
NCCC1CC1OC1=C(N)N=CS1 | NCCC1CC1Oc1scnc1N | false | CCCC1CC1CC1CCCC1C | c1ncc(OC2CC2)s1 | 199.279 | 52.7208 | 0.8414 | 5 | 2 | 26 | 74.16 |
CC1CC=C2OS(=O)(=O)C=C2C1=O | CC1CC=C2OS(=O)(=O)C=C2C1=O | true | CC1CCC2CC(C)(C)CC2C1C | O=C1CCC=C2OS(=O)(=O)C=C12 | 200.215 | 44.9588 | 0.7231 | 4 | 0 | 21 | 60.44 |
CN1CCC1S(=O)(=O)NCC(O)=O | CN1CCC1S(=O)(=O)NCC(=O)O | false | CC(C)CCC(C)(C)C1CCC1C | C1CNC1 | 208.239 | 45.5933 | -1.348 | 4 | 2 | 25 | 86.71 |
C=CC1CCC(CC2=CN=CS2)=C1 | C=CC1C=C(Cc2cncs2)CC1 | false | CCC1CCC(CC2CCCC2)C1 | C1=C(Cc2cncs2)CCC1 | 191.299 | 56.822 | 3.208 | 2 | 0 | 26 | 12.89 |
NC1=C(OC2=CC=CS2)C(=N)N=C1 | N=C1N=CC(N)=C1Oc1cccs1 | false | CC1CCC(C)C1CC1CCCC1 | N=C1N=CC=C1Oc1cccs1 | 193.231 | 52.3791 | 1.35887 | 4 | 2 | 20 | 71.46 |
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