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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCC1C2=C(CC(N)=N2)OS1(=O)=O | CCC1C2=C(CC(N)=N2)OS1(=O)=O | true | CCC1C2CC(C)CC2CC1(C)C | O=S1(=O)CC2=C(CC=N2)O1 | 202.235 | 47.3492 | 0.0975 | 5 | 1 | 23 | 81.75 |
CCC1=NOS(=O)(=O)C11CC=CO1 | CCC1=NOS(=O)(=O)C12CC=CO2 | false | CCC1CCC(C)(C)C12CCCC2 | O=S1(=O)ON=CC12CC=CO2 | 203.219 | 45.3038 | 0.7427 | 5 | 0 | 22 | 64.96 |
CC1CS(=O)(=O)NC23CC2CC=C13 | CC1CS(=O)(=O)NC23CC2CC=C13 | true | CC1CC(C)(C)CC23CC2CCC13 | O=S1(=O)CCC2=CCC3CC23N1 | 199.275 | 49.6245 | 0.6443 | 2 | 1 | 26 | 46.17 |
CC(C)(C)N1CCCC1S(N)(=O)=O | CC(C)(C)N1CCCC1S(N)(=O)=O | true | CC(C)(C)C1CCCC1C(C)(C)C | C1CCNC1 | 206.311 | 52.5882 | 0.4953 | 3 | 1 | 31 | 63.4 |
OC1CCC=NN=CS(=O)(=O)C=C1 | O=S1(=O)C=CC(O)CCC=NN=C1 | false | CC1CCCCCCC(C)(C)CC1 | O=S1(=O)C=CCCCC=NN=C1 | 202.235 | 50.2846 | 0.0837 | 5 | 1 | 23 | 79.09 |
COCC1OCC1C1=NC(=O)NS1 | COCC1OCC1c1nc(=O)[nH]s1 | false | CCCC1CCC1C1CCC(C)C1 | O=c1nc(C2COC2)s[nH]1 | 202.235 | 47.0917 | -0.0398 | 5 | 1 | 23 | 64.21 |
CC=C1CC2COC(=N)N2S1(=O)=O | CC=C1CC2COC(=N)N2S1(=O)=O | true | CCC1CC2CCC(C)C2C1(C)C | C=C1CC2COC(=N)N2S1(=O)=O | 202.235 | 46.5995 | 0.25927 | 4 | 1 | 23 | 70.46 |
CC1(O)CNCC(NC1)S(O)(=O)=O | CC1(O)CNCC(S(=O)(=O)O)NC1 | false | CC1(C)CCCC(C(C)(C)C)CC1 | C1CNCCNC1 | 210.255 | 46.8328 | -1.8559 | 5 | 4 | 27 | 98.66 |
COCS(=O)(=O)C1=CC(N)=CN1C | COCS(=O)(=O)c1cc(N)cn1C | false | CCCC(C)(C)C1CC(C)CC1C | c1cc[nH]c1 | 204.251 | 48.8872 | -0.0151 | 5 | 1 | 25 | 74.32 |
OC1C2C1C(C1CNC21)S(O)(=O)=O | O=S(=O)(O)C1C2CNC2C2C(O)C21 | false | CC1C2C3CCC3C(C(C)(C)C)C12 | C1NC2C1CC1CC12 | 205.235 | 43.6041 | -1.5487 | 4 | 3 | 24 | 86.63 |
C1C=NN=COC1=CC1=CN=NS1 | C1=NN=COC(=Cc2cnns2)C1 | false | C1CCCC(CC2CCCC2)CC1 | C1=NN=COC(=Cc2cnns2)C1 | 194.219 | 50.572 | 1.3134 | 6 | 0 | 19 | 59.73 |
CON=C(C)C=C(C)N(O)C(N)=S | CON=C(C)C=C(C)N(O)C(N)=S | true | CCCC(C)CC(C)C(C)C(C)C | 203.267 | 54.2859 | 0.8473 | 4 | 2 | 26 | 71.08 | |
ON1C(=O)SC2=C1NC(C=C)C=C2 | C=CC1C=Cc2sc(=O)n(O)c2N1 | false | CCC1CCC2CC(C)C(C)C2C1 | O=c1[nH]c2c(s1)C=CCN2 | 196.231 | 52.4052 | 1.1404 | 5 | 2 | 21 | 54.26 |
C=CC1=NN2C(S1)=NOCCC2=C | C=CC1=NN2C(=C)CCON=C2S1 | false | CCC1CC2CCCCC(C)C2C1 | C=C1CCON=C2SC=NN12 | 195.247 | 54.206 | 1.7397 | 5 | 0 | 22 | 37.19 |
NC(=N)C1COC(C1O)S(N)(=O)=O | N=C(N)C1COC(S(N)(=O)=O)C1O | false | CC(C)C1CCC(C(C)(C)C)C1C | C1CCOC1 | 209.227 | 44.2581 | -2.45573 | 5 | 4 | 24 | 139.49 |
COC1=NSC2=C1C(NN=C)=NC2 | C=NNC1=NCc2snc(OC)c21 | false | CCCC1CCC2CCC(CC)C12 | C1=NCc2sncc21 | 196.235 | 51.5917 | 0.6171 | 6 | 1 | 21 | 58.87 |
CNC1=C(N)SC2=C1CNC2C#C | C#CC1NCc2c1sc(N)c2NC | false | CCC1CCC2C(CC)C(C)CC12 | c1cc2c(s1)CNC2 | 193.275 | 56.6918 | 1.1495 | 4 | 3 | 24 | 50.08 |
NC(=S)NC=CCCC1=CSC=N1 | NC(=S)NC=CCCc1cscn1 | false | CC(C)CCCCCC1CCCC1 | c1cscn1 | 213.331 | 59.4961 | 1.4226 | 3 | 2 | 24 | 50.94 |
OC1=CC2=C(S1)C1=NC=CN1C=C2 | Oc1cc2ccn3ccnc3c2s1 | false | CC1CC2CCC3CCCC3C2C1 | c1cn2ccc3ccsc3c2n1 | 190.227 | 52.2398 | 2.2546 | 4 | 1 | 19 | 37.53 |
CCC1CN(C1)C1=C(C)N=C(C)S1 | CCC1CN(c2sc(C)nc2C)C1 | false | CCC1CC(C2CC(C)CC2C)C1 | c1ncc(N2CCC2)s1 | 196.319 | 57.582 | 2.60614 | 3 | 0 | 29 | 16.13 |
CCCC#CCC1=C(Cl)C(Cl)=CS1 | CCCC#CCc1scc(Cl)c1Cl | false | CCCCCCC1CCC(C)C1C | c1ccsc1 | 233.163 | 60.727 | 4.4009 | 1 | 0 | 23 | 0 |
ON1C(C=C)C(C2CO2)N(O)C1=S | C=CC1C(C2CO2)N(O)C(=S)N1O | false | CCC1C(C)C(C)C(C)C1C1CC1 | S=C1NCC(C2CO2)N1 | 202.235 | 47.362 | -0.0107 | 4 | 2 | 23 | 59.47 |
CC1CC(C)(NC2=NSC=C12)C=O | CC1CC(C)(C=O)Nc2nscc21 | false | CCC1(C)CC(C)C2CCCC2C1 | c1snc2c1CCCN2 | 196.275 | 53.2377 | 2.0198 | 4 | 1 | 25 | 41.99 |
CCC1OC2CC1S(=O)(=O)OC=C2 | CCC1OC2C=COS(=O)(=O)C1C2 | false | CCC1CC2CCCC(C)(C)C1C2 | O=S1(=O)OC=CC2CC1CO2 | 204.247 | 46.5018 | 0.7962 | 4 | 0 | 25 | 52.6 |
C=CCC1C2N1S(=O)(=O)ONC2=N | C=CCC1C2C(=N)NOS(=O)(=O)N12 | false | CCCC1C2C(C)CCC(C)(C)C12 | N=C1NOS(=O)(=O)N2CC12 | 203.223 | 45.0962 | -0.62783 | 4 | 2 | 22 | 82.26 |
OCC=C(C#N)C1=NC(C=O)=NS1 | N#CC(=CCO)c1nc(C=O)ns1 | false | CCCC(CC)C1CCC(CC)C1 | c1ncsn1 | 195.203 | 45.9723 | 0.24988 | 6 | 1 | 18 | 86.87 |
CN=C(NC1CC1)N(C=O)C(N)=S | CN=C(NC1CC1)N(C=O)C(N)=S | true | CCC(CC1CC1)C(CC)C(C)C | C1CC1 | 200.267 | 54.2051 | -0.5738 | 3 | 2 | 25 | 70.72 |
CC12C(OC=C1C=O)C1=NSC=C21 | CC12C(C=O)=COC1c1nscc12 | false | CCC1CCC2C3CCCC3C12C | C1=CC2c3csnc3C2O1 | 193.227 | 47.439 | 1.5685 | 4 | 0 | 20 | 39.19 |
CC=CC1NC2=C(SC=C12)C(C)O | CC=CC1Nc2c1csc2C(C)O | false | CCCC1CC2C(C(C)C)CCC12 | c1scc2c1CN2 | 195.287 | 56.1305 | 2.8441 | 3 | 2 | 26 | 32.26 |
OCC1(CCN1)S(=O)(=O)NCC=C | C=CCNS(=O)(=O)C1(CO)CCN1 | false | CCCCC(C)(C)C1(CC)CCC1 | C1CNC1 | 206.267 | 49.556 | -1.2263 | 4 | 3 | 27 | 78.43 |
C=CC1NS(=O)(=O)N2OC(=O)CC12 | C=CC1NS(=O)(=O)N2OC(=O)CC12 | true | CCC1CC(C)(C)C2CC(C)CC12 | O=C1CC2CNS(=O)(=O)N2O1 | 204.207 | 42.3765 | -1.0785 | 4 | 1 | 21 | 75.71 |
CC(C)(C)C1(N)CCC1S(N)(=O)=O | CC(C)(C)C1(N)CCC1S(N)(=O)=O | true | CC(C)(C)C1CCC1(C)C(C)(C)C | C1CCC1 | 206.311 | 52.5026 | 0.1809 | 3 | 2 | 31 | 86.18 |
CCN1C=NCC(C=C)=CS1(=O)=O | C=CC1=CS(=O)(=O)N(CC)C=NC1 | false | CCC1CCCC(CC)C(C)(C)C1 | O=S1(=O)C=CCN=CN1 | 200.263 | 52.9388 | 0.7499 | 3 | 0 | 25 | 49.74 |
CC1NC1C12OC1S(=O)(=O)NC2C | CC1NC1C12OC1S(=O)(=O)NC2C | true | CC1CC1C12CC1C(C)(C)CC2C | O=S1(=O)NCC2(C3CN3)OC21 | 204.251 | 45.5072 | -1.2367 | 4 | 2 | 25 | 80.64 |
CC1CN=C2N1CC=C2S(C)(=O)=O | CC1CN=C2C(S(C)(=O)=O)=CCN21 | false | CC1CCC2C1CCC2C(C)(C)C | C1=CC2=NCCN2C1 | 200.263 | 51.3968 | 0.0311 | 4 | 0 | 25 | 49.74 |
CC(C=CCC(N)=N)S(=O)(=O)NN | CC(C=CCC(=N)N)S(=O)(=O)NN | false | CCC(C)(C)C(C)CCCC(C)C | 206.271 | 51.376 | -0.94973 | 4 | 4 | 27 | 122.06 | |
CC1(C)COC11CCN(N)S1(=O)=O | CC1(C)COC12CCN(N)S2(=O)=O | false | CC1CCC2(CCC2(C)C)C1(C)C | O=S1(=O)NCCC12CCO2 | 206.267 | 46.8942 | -0.3517 | 4 | 1 | 27 | 72.63 |
CC(=C)C(CN)N(N=C)C(=S)NO | C=NN(C(=S)NO)C(CN)C(=C)C | false | CCC(C)C(CC)C(CC)C(C)C | 202.283 | 56.5646 | 0.0711 | 4 | 3 | 27 | 73.88 | |
CNC1CC(CCS1(=O)=O)C=NO | CNC1CC(C=NO)CCS1(=O)=O | false | CCCC1CCC(C)(C)C(CC)C1 | O=S1(=O)CCCCC1 | 206.267 | 49.637 | -0.1833 | 5 | 2 | 27 | 78.76 |
CCN1C(=NCC=CS1(=O)=O)C#N | CCN1C(C#N)=NCC=CS1(=O)=O | false | CCC1CCCCC(C)(C)C1CC | O=S1(=O)C=CCN=CN1 | 199.235 | 48.3548 | 0.08748 | 4 | 0 | 22 | 73.53 |
CCOC(C)=CNC(=S)NC(C)=C | C=C(C)NC(=S)NC=C(C)OCC | false | CCCC(C)CCC(C)CC(C)C | 200.307 | 59.0664 | 1.8819 | 2 | 2 | 29 | 33.29 | |
O1C=CN2C(C=C1)=NC1=C2SN=C1 | C1=Cc2nc3cnsc3n2C=CO1 | false | C1CCC2CC3CCCC3C2CC1 | C1=Cc2nc3cnsc3n2C=CO1 | 191.215 | 50.854 | 1.9219 | 5 | 0 | 18 | 39.94 |
OC1(CC(=O)C=C1)S(=O)(=O)C1CN1 | O=C1C=CC(O)(S(=O)(=O)C2CN2)C1 | false | CC1CCC(C)(C(C)(C)C2CC2)C1 | O=C1C=CC(S(=O)(=O)C2CN2)C1 | 203.219 | 44.4243 | -1.4519 | 5 | 2 | 22 | 93.38 |
CC(CO)=COC1=NC(CO)=CS1 | CC(=COc1nc(CO)cs1)CO | false | CCC(C)CCC1CCC(CC)C1 | c1cscn1 | 201.247 | 49.5076 | 0.9103 | 5 | 2 | 24 | 62.58 |
NN1C(=S)NC23C=CCC2C13CO | NN1C(=S)NC23C=CCC2C13CO | true | CCC12C(C)C(C)CC13CCCC32 | S=C1NC2C3CC=CC32N1 | 197.263 | 51.5549 | -0.8902 | 3 | 3 | 24 | 61.52 |
C=CCN1NC(=S)N(CC#N)N=C1 | C=CCN1C=NN(CC#N)C(=S)N1 | false | CCCC1CCC(CCC)C(C)C1 | S=C1NN=CNN1 | 195.251 | 53.4477 | 0.04638 | 4 | 1 | 22 | 54.66 |
OCC(=C)C1=NC(=N)S(=O)(=O)C1=O | C=C(CO)C1=NC(=N)S(=O)(=O)C1=O | false | CCC(C)C1CC(C)C(C)(C)C1C | N=C1N=CC(=O)S1(=O)=O | 202.191 | 45.3143 | -1.13433 | 5 | 2 | 19 | 107.65 |
C=C1COCC(C1=C)S(=O)(=O)C=O | C=C1COCC(S(=O)(=O)C=O)C1=C | false | CCC(C)(C)C1CCCC(C)C1C | C=C1CCOCC1=C | 202.231 | 48.5573 | 0.1026 | 4 | 0 | 23 | 60.44 |
CC(C)C#CC1=NC(=NO)N(O)S1 | CC(C)C#Cc1nc(=NO)n(O)s1 | false | CCC1CC(CCC(C)C)CC1C | N=c1ncs[nH]1 | 199.235 | 46.354 | 0.4793 | 6 | 2 | 22 | 70.64 |
COC1=CSC2=C1NC(C=C)=C2Cl | C=Cc1[nH]c2c(OC)csc2c1Cl | false | CCC1CC2C(CC)CCC2C1C | c1cc2sccc2[nH]1 | 213.689 | 57.8287 | 3.5344 | 2 | 1 | 21 | 25.02 |
CNC=C1C(COS1(=O)=O)=CC=O | CNC=C1C(=CC=O)COS1(=O)=O | false | CCCC1CCC(C)(C)C1CCC | C=C1COS(=O)(=O)C1=C | 203.219 | 46.1615 | -0.4675 | 5 | 1 | 22 | 72.47 |
CNC1(CCS(O)(=O)=O)CC1CN | CNC1(CCS(=O)(=O)O)CC1CN | false | CCC1CC1(CC)CCC(C)(C)C | C1CC1 | 208.283 | 49.9847 | -0.7989 | 4 | 3 | 29 | 92.42 |
CC1CC2N(N)C(=S)NC=CC2=C1 | CC1C=C2C=CNC(=S)N(N)C2C1 | false | CC1CC2CCCC(C)C(C)C2C1 | S=C1NC=CC2=CCCC2N1 | 195.291 | 56.5521 | 0.8987 | 2 | 2 | 26 | 41.29 |
CN=C1SC=C2N1N=CN=C2C=O | CN=c1scc2c(C=O)ncnn12 | false | CCC1CCC2C(CC)CCCC12 | N=c1scc2cncnn12 | 194.219 | 47.7385 | 0.1338 | 6 | 0 | 19 | 59.62 |
CC(OS(=O)(=O)C=C)C1=NNC=N1 | C=CS(=O)(=O)OC(C)c1nc[nH]n1 | false | CCC(C)(C)CC(C)C1CCCC1 | c1nc[nH]n1 | 203.223 | 44.9995 | 0.3556 | 5 | 1 | 22 | 84.94 |
CCN1CS(=O)(=O)CC=CCC1=N | CCN1CS(=O)(=O)CC=CCC1=N | true | CCC1CC(C)(C)CCCCC1C | N=C1CC=CCS(=O)(=O)CN1 | 202.279 | 52.5175 | 0.61777 | 3 | 1 | 27 | 61.23 |
CCC1CNC2=C(C1N)C(Cl)=CS2 | CCC1CNc2scc(Cl)c2C1N | false | CCC1CCC2CCC(C)C2C1C | c1cc2c(s1)NCCC2 | 216.737 | 58.5281 | 2.853 | 3 | 2 | 26 | 38.05 |
C=CC1=NN(C=N)C(S1)=NCC=O | C=Cc1nn(C=N)c(=NCC=O)s1 | false | CCCCC1CC(CC)CC1CC | N=c1[nH]ncs1 | 196.235 | 50.8707 | 0.14237 | 6 | 1 | 21 | 71.1 |
CC1(C)C=CNC(=S)N1C1CC1N | CC1(C)C=CNC(=S)N1C1CC1N | true | CC1CC1C1C(C)CCCC1(C)C | S=C1NC=CCN1C1CC1 | 197.307 | 57.1721 | 0.5684 | 2 | 2 | 28 | 41.29 |
NCC1C2NC3=C(N)SC=C3OC12 | NCC1C2Nc3c(csc3N)OC12 | false | CCC1C2CC3CCC(C)C3CC12 | c1scc2c1NC1CC1O2 | 197.263 | 53.1025 | 0.4603 | 5 | 3 | 24 | 73.3 |
CC1=CS(=O)(=O)CC(=O)C(O)CN1 | CC1=CS(=O)(=O)CC(=O)C(O)CN1 | true | CC1CCC(C)C(C)CC(C)(C)C1 | O=C1CCNC=CS(=O)(=O)C1 | 205.235 | 46.5603 | -1.2043 | 5 | 2 | 24 | 83.47 |
CC1=C2C(CCS2(=O)=O)CC1CO | CC1=C2C(CCS2(=O)=O)CC1CO | true | CCC1CC2CCC(C)(C)C2C1C | O=S1(=O)CCC2CCC=C21 | 202.275 | 49.7866 | 0.7073 | 3 | 1 | 27 | 54.37 |
CC(=C)C1(N)COC2=C(O)SN=C12 | C=C(C)C1(N)COc2c1nsc2O | false | CC1CCC2C1CCC2(C)C(C)C | c1snc2c1OCC2 | 198.247 | 49.9532 | 0.9712 | 5 | 2 | 23 | 68.37 |
NN1C=C(C=C(Cl)C1=N)N1CCC1 | N=c1c(Cl)cc(N2CCC2)cn1N | false | CC1CC(C2CCC2)CC(C)C1C | N=c1ccc(N2CCC2)c[nH]1 | 198.657 | 52.2771 | 0.54487 | 4 | 2 | 24 | 58.04 |
CCC(C)C1CN1NC(=S)N(C)O | CCC(C)C1CN1NC(=S)N(C)O | true | CCC(C)C1CC1CC(C)C(C)C | C1CN1 | 203.311 | 55.2322 | 0.8272 | 3 | 2 | 30 | 38.51 |
CC1C(CC2C1NC(=S)N2C)C=O | CC1C(C=O)CC2C1NC(=S)N2C | false | CCC1CC2C(C)C(C)CC2C1C | S=C1NC2CCCC2N1 | 198.291 | 54.4077 | 0.3984 | 2 | 1 | 27 | 32.34 |
CN1NC(C=C)S(=O)(=O)N(C)C1=S | C=CC1NN(C)C(=S)N(C)S1(=O)=O | false | CCC1CC(C)C(C)C(C)C1(C)C | O=S1(=O)CNNC(=S)N1 | 221.307 | 54.1645 | -0.505 | 4 | 1 | 24 | 52.65 |
C=C1CN(C=N)C(=C)CS(=O)(=O)C1 | C=C1CN(C=N)C(=C)CS(=O)(=O)C1 | true | CCC1CC(C)CC(C)(C)CC1C | C=C1CNC(=C)CS(=O)(=O)C1 | 200.263 | 52.4235 | 0.39377 | 3 | 1 | 25 | 61.23 |
C=C(C#N)C#CS(=O)(=O)C=CC=O | C=C(C#N)C#CS(=O)(=O)C=CC=O | true | CCCCC(C)(C)CCC(C)CC | 195.199 | 46.6528 | 0.15448 | 4 | 0 | 18 | 75 | |
CC1(CC2=C(CNC2)O1)S(N)(=O)=O | CC1(S(N)(=O)=O)CC2=C(CNC2)O1 | false | CC(C)(C)C1(C)CC2CCCC2C1 | C1CC2=C(CNC2)O1 | 204.251 | 47.1099 | -0.7313 | 4 | 2 | 25 | 81.42 |
CC(CC1=CC(Cl)=CNC1=O)=NN | CC(Cc1cc(Cl)c[nH]c1=O)=NN | false | CCC(C)CC1CC(C)CCC1C | O=c1cccc[nH]1 | 199.641 | 53.0731 | 0.9054 | 3 | 2 | 23 | 71.24 |
C#CCN1SC2=NC(=NC2=N1)C#N | C#CCn1nc2nc(C#N)nc-2s1 | false | CCCC1CC2CC(CC)CC2C1 | c1nc2n[nH]sc-2n1 | 189.203 | 45.864 | 0.34428 | 6 | 0 | 16 | 67.39 |
CN=C(CC#N)NS(=O)(=O)N(C)O | CN=C(CC#N)NS(=O)(=O)N(C)O | true | CCCC(CC)CC(C)(C)C(C)C | 206.227 | 45.194 | -0.91622 | 5 | 2 | 23 | 105.79 | |
CC=C(C)C1=NNC(=N1)S(N)(=O)=O | CC=C(C)c1n[nH]c(S(N)(=O)=O)n1 | false | CCC(C)C1CCC(C(C)(C)C)C1 | c1nc[nH]n1 | 202.239 | 47.0809 | -0.1247 | 4 | 2 | 23 | 101.73 |
ClC1=C2N(CC22NCC3CC23)N=C1 | Clc1cnn2c1C1(C2)NCC2CC21 | false | CC1CCC2CC3(CCC4CC43)C12 | c1cc2n(n1)CC21NCC2CC21 | 195.653 | 48.5147 | 0.9847 | 3 | 1 | 23 | 29.85 |
OC1=CSC(=C1)C1CCC(O1)C=O | O=CC1CCC(c2cc(O)cs2)O1 | false | CCC1CCC(C2CCC(C)C2)C1 | c1csc(C2CCCO2)c1 | 198.243 | 48.8958 | 1.8727 | 4 | 1 | 23 | 46.53 |
CCC#CCC1CC(C)S(=O)(=O)C1 | CCC#CCC1CC(C)S(=O)(=O)C1 | true | CCCCCC1CC(C)C(C)(C)C1 | O=S1(=O)CCCC1 | 200.303 | 54.0398 | 1.6131 | 2 | 0 | 29 | 34.14 |
CN1C(CO)=NC2=C1C(=NS2)C#C | C#Cc1nsc2nc(CO)n(C)c12 | false | CCC1CC2CCC(CC)C2C1C | c1nc2sncc2[nH]1 | 193.231 | 50.2438 | 0.5034 | 5 | 1 | 20 | 50.94 |
ClC1=COC2=C1NCC1NNC=C21 | Clc1coc2c1NCC1NNC=C21 | false | CC1CCC2C1CCC1CCCC12 | C1=C2c3occc3NCC2NN1 | 197.625 | 50.2441 | 1.1758 | 4 | 3 | 21 | 49.23 |
ON=CC1=NC=C2C=C(SN12)C=C | C=Cc1cc2cnc(C=NO)n2s1 | false | CCCC1CCC2CC(CC)CC12 | c1cc2cncn2s1 | 193.231 | 52.5405 | 1.8469 | 5 | 1 | 20 | 49.89 |
NC1CCC2=C(N)C=C(COC1)S2 | Nc1cc2sc1CCC(N)COC2 | false | CC1CCCC2CC(C)C(CC1)C2 | c1cc2sc1CCCCOC2 | 198.291 | 54.6838 | 1.1204 | 4 | 2 | 27 | 61.27 |
O=C1CCC2CC12N=C1NN=CS1 | O=C1CCC2CC12N=c1[nH]ncs1 | false | CC1CCC2CC12CC1CCCC1 | O=C1CCC2CC12N=c1[nH]ncs1 | 195.247 | 47.1067 | 0.4935 | 4 | 1 | 22 | 58.11 |
CCC(=CC(C)C)N(C)C(=S)NC | CCC(=CC(C)C)N(C)C(=S)NC | true | CCC(C)C(C)C(CC)CC(C)C | 200.351 | 62.6327 | 2.3724 | 1 | 1 | 33 | 15.27 | |
O=S1(=O)CCC2=C(O1)C(CC2)C#N | N#CC1CCC2=C1OS(=O)(=O)CC2 | false | CCC1CCC2CCC(C)(C)CC12 | O=S1(=O)CCC2=C(CCC2)O1 | 199.231 | 44.8518 | 0.92418 | 4 | 0 | 22 | 67.16 |
CNC1=CS(=O)(=O)OCC(C1)=NN | CNC1=CS(=O)(=O)OCC(=NN)C1 | false | CCC1CCC(C)(C)CC(CC)C1 | N=C1CC=CS(=O)(=O)OC1 | 205.239 | 48.2539 | -0.888 | 6 | 2 | 24 | 93.78 |
NCC1NCC2=C(CC=C1)N=NS2 | NCC1C=CCc2nnsc2CN1 | false | CCC1CCCC2CCCC2CC1 | C1=CCc2nnsc2CNC1 | 196.279 | 52.4351 | 0.0673 | 5 | 2 | 25 | 63.83 |
CC1=COC(=C)CN=C2NC1=CS2 | C=C1CN=C2NC(=CS2)C(C)=CO1 | false | CC1CCC2CCC(C2)C(C)CC1 | C=C1CN=C2NC(=CS2)C=CO1 | 194.259 | 55.0937 | 1.9679 | 4 | 1 | 23 | 33.62 |
CN1C(C(N)CS1(=O)=O)=C(C)CO | CC(CO)=C1C(N)CS(=O)(=O)N1C | false | CCC(C)C1C(C)CC(C)(C)C1C | C=C1CCS(=O)(=O)N1 | 206.267 | 49.311 | -1.1448 | 4 | 2 | 27 | 83.63 |
CC1=C(N)N2SC(C#C)=C(O)C2=C1 | C#Cc1sn2c(N)c(C)cc2c1O | false | CCC1CC2C(C)C(C)CC2C1C | c1cc2ccsn2c1 | 192.243 | 54.0232 | 1.57832 | 4 | 2 | 21 | 50.66 |
COC1=CC(C)=CN(C)C(=S)N1N | COC1=CC(C)=CN(C)C(=S)N1N | true | CCC1CC(C)CC(C)C(C)C1C | S=C1NC=CC=CN1 | 199.279 | 55.2364 | 0.784 | 3 | 1 | 26 | 41.73 |
CCC1=CC2CC2S(=O)(=O)OC=C1 | CCC1=CC2CC2S(=O)(=O)OC=C1 | true | CCC1CCCC(C)(C)C2CC2C1 | O=S1(=O)OC=CC=CC2CC21 | 200.259 | 49.4138 | 1.585 | 3 | 0 | 25 | 43.37 |
CC1C(CN1S(N)(=O)=O)C1CC1O | CC1C(C2CC2O)CN1S(N)(=O)=O | false | CC1CC1C1CC(C(C)(C)C)C1C | C1CC1C1CNC1 | 206.267 | 46.879 | -1.109 | 3 | 2 | 27 | 83.63 |
N#CC1(C=CC2CN12)C1=NC=CS1 | N#CC1(c2nccs2)C=CC2CN21 | false | CCC1(C2CCCC2)CCC2CC21 | C1=CC(c2nccs2)N2CC12 | 189.243 | 49.039 | 1.11598 | 4 | 0 | 20 | 39.69 |
CNC1=NN=C(CO1)C1=CSN=C1 | CNC1=NN=C(c2cnsc2)CO1 | false | CCC1CCC(C2CCCC2)CC1 | C1=NN=C(c2cnsc2)CO1 | 196.235 | 51.0977 | 0.4528 | 6 | 1 | 21 | 58.87 |
CC12OCC3(OS(=O)(=O)C1C23)C#N | CC12OCC3(C#N)OS(=O)(=O)C1C32 | false | CCC12CCC3(C)C(C13)C(C)(C)C2 | O=S1(=O)OC2COC3C2C31 | 201.203 | 39.9838 | -0.60392 | 5 | 0 | 20 | 76.39 |
CC(=O)C1(CC1)C1=CC=CC=C1Cl | CC(=O)C1(c2ccccc2Cl)CC1 | false | CC1CCCCC1C1(C(C)C)CC1 | c1ccc(C2CC2)cc1 | 194.661 | 53.045 | 2.9606 | 1 | 0 | 24 | 17.07 |
CC1OC1C=CC#CC1=NN=NS1 | CC1OC1C=CC#Cc1nnns1 | false | CC1CC1CCCCC1CCCC1 | C(#Cc1nnns1)C=CC1CO1 | 193.231 | 48.057 | 0.6281 | 5 | 0 | 20 | 51.2 |
CN1CC(C=CNC1=S)C(=O)NN | CN1CC(C(=O)NN)C=CNC1=S | false | CCC(C)C1CCCC(C)C(C)C1 | S=C1NC=CCCN1 | 200.267 | 53.3238 | -1.0739 | 3 | 3 | 25 | 70.39 |
CC1=C(CCN)C(N)=C(CC=C)S1 | C=CCc1sc(C)c(CCN)c1N | false | CCCC1CC(C)C(CCC)C1C | c1ccsc1 | 196.319 | 60.1278 | 1.86842 | 3 | 2 | 29 | 52.04 |
NC(=S)N1CCC=NN(C=C)C1=S | C=CN1N=CCCN(C(N)=S)C1=S | false | CCC1CCCCC(C(C)C)C1C | S=C1NCCC=NN1 | 214.319 | 61.2344 | 0.6519 | 3 | 1 | 23 | 44.86 |
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