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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CNC1C(N)CC2=C1SC=C2NC | CNc1csc2c1CC(N)C2NC | false | CCC1CCC2C(CC)C(C)CC12 | c1cc2c(s1)CCC2 | 197.307 | 57.3458 | 0.9337 | 4 | 3 | 28 | 50.08 |
CC=C1CC2=C(CC1C)OC(=O)S2 | CC=C1Cc2sc(=O)oc2CC1C | false | CCC1CC2CC(C)CC2CC1C | C=C1CCc2oc(=O)sc2C1 | 196.271 | 53.184 | 2.3823 | 3 | 0 | 25 | 30.21 |
NN1C(=C)C(CNC=O)OS1(=O)=O | C=C1C(CNC=O)OS(=O)(=O)N1N | false | CCCCC1CC(C)(C)C(C)C1C | C=C1COS(=O)(=O)N1 | 207.211 | 43.0259 | -1.9346 | 5 | 2 | 22 | 101.73 |
CN(N1CCC1)C(=S)N1CCCN1 | CN(C(=S)N1CCCN1)N1CCC1 | false | CC(C1CCCC1)C(C)C1CCC1 | S=C(NN1CCC1)N1CCCN1 | 200.311 | 55.8767 | 0.0341 | 3 | 1 | 29 | 21.75 |
OC1C2CC3C4C2CS(=O)(=O)C1N34 | O=S1(=O)CC2C3CC4C2N4C1C3O | false | CC1C2CC3C4C2CC(C)(C)C1C34 | O=S1(=O)CC2C3CC4C2N4C1C3 | 201.247 | 44.5936 | -1.1957 | 4 | 1 | 24 | 57.38 |
C=C1CON=C1NN=C1OC=CS1 | C=C1CON=C1NN=c1occs1 | false | CC1CCCC1CCC1CCCC1 | C=C1CON=C1NN=c1occs1 | 197.219 | 47.8107 | 0.6463 | 6 | 1 | 20 | 59.12 |
CC1=NCC2=C(SC(=N2)C#C)N1N | C#Cc1nc2c(s1)N(N)C(C)=NC2 | false | CCC1CC2CCC(C)C(C)C2C1 | C1=NCc2ncsc2N1 | 192.247 | 53.5284 | 0.7365 | 5 | 1 | 21 | 54.51 |
CCC(N)(CNNC(=S)NO)C#C | C#CC(N)(CC)CNNC(=S)NO | false | CCC(C)CCCC(C)(CC)CC | 202.283 | 54.701 | -0.915 | 4 | 5 | 27 | 82.34 | |
CC1=CSC(O)=C1C1(O)CCCC1 | Cc1csc(O)c1C1(O)CCCC1 | false | CC1CCC(C)C1C1(C)CCCC1 | c1cc(C2CCCC2)cs1 | 198.287 | 53.0856 | 2.52372 | 3 | 2 | 27 | 40.46 |
CCC1OC(=C)S(=O)(=O)NN2CC12 | C=C1OC(CC)C2CN2NS1(=O)=O | false | CCC1CC(C)C(C)(C)CC2CC12 | C=C1OCC2CN2NS1(=O)=O | 204.251 | 46.8535 | -0.215 | 4 | 1 | 25 | 58.41 |
CC12CCN1C=NNC(=O)S2(=O)=O | CC12CCN1C=NNC(=O)S2(=O)=O | true | CC1CCCC2CCC2(C)C1(C)C | O=C1NN=CN2CCC2S1(=O)=O | 203.223 | 45.6715 | -0.5104 | 5 | 1 | 22 | 78.84 |
CC1(CN(CS(N)(=O)=O)C1)C(O)=O | CC1(C(=O)O)CN(CS(N)(=O)=O)C1 | false | CC(C)C1(C)CC(CC(C)(C)C)C1 | C1CNC1 | 208.239 | 45.29 | -1.3611 | 4 | 2 | 25 | 100.7 |
C#CC1(CC#N)NC1C1=CN=CS1 | C#CC1(CC#N)NC1c1cncs1 | false | CCCC1(CC)CC1C1CCCC1 | c1ncc(C2CN2)s1 | 189.243 | 49.7847 | 1.07308 | 4 | 1 | 20 | 58.62 |
O=S1(=O)C2C=CC11CNN=CC1=C2 | O=S1(=O)C2C=CC13CNN=CC3=C2 | false | CC1(C)C2CCC13CCCCC3C2 | O=S1(=O)C2C=CC13CNN=CC3=C2 | 196.231 | 49.1565 | -0.3926 | 4 | 1 | 21 | 58.53 |
C#CC1OC1C1=NSC2=C1SN=N2 | C#CC1OC1c1nsc2nnsc12 | false | CCC1CC1C1CCC2CCCC21 | C1OC1c1nsc2nnsc12 | 209.255 | 49.534 | 1.2209 | 6 | 0 | 16 | 51.2 |
NCC(CS(=O)(=O)OCC=C)C#C | C#CC(CN)CS(=O)(=O)OCC=C | false | CCCCC(C)(C)CC(CC)CC | 203.263 | 51.3132 | -0.2731 | 4 | 1 | 26 | 69.39 | |
CC1C(N1C1CC1O)C1=NSC=N1 | CC1C(c2ncsn2)N1C1CC1O | false | CC1CC1C1C(C)C1C1CCCC1 | c1nc(C2CN2C2CC2)ns1 | 197.263 | 48.3628 | 0.4165 | 5 | 1 | 24 | 49.02 |
O=CC1=CSC(=C1)C1CCCOC1 | O=Cc1csc(C2CCCOC2)c1 | false | CCC1CCC(C2CCCCC2)C1 | c1csc(C2CCCOC2)c1 | 196.271 | 52.5005 | 2.4546 | 3 | 0 | 25 | 26.3 |
C=CCC=C(C=O)C1CS(=O)(=O)O1 | C=CCC=C(C=O)C1CS(=O)(=O)O1 | true | CCCCC(CC)C1CC(C)(C)C1 | O=S1(=O)CCO1 | 202.231 | 47.6208 | 0.4164 | 4 | 0 | 23 | 60.44 |
COCC1=CCS(=O)(=O)N(O)C=C1 | COCC1=CCS(=O)(=O)N(O)C=C1 | true | CCCC1CCC(C)C(C)(C)CC1 | O=S1(=O)CC=CC=CN1 | 205.235 | 46.5113 | 0.1075 | 4 | 1 | 24 | 66.84 |
OCC12CCC(N1)C2C1=CSC=N1 | OCC12CCC(N1)C2c1cscn1 | false | CCC12CCC(C1)C2C1CCCC1 | c1nc(C2C3CCC2N3)cs1 | 196.275 | 50.8295 | 0.7234 | 4 | 2 | 25 | 45.15 |
CC1=C(C)C(=O)NOC1S(N)(=O)=O | CC1=C(C)C(S(N)(=O)=O)ONC1=O | false | CC1CCC(C(C)(C)C)C(C)C1C | O=C1C=CCON1 | 206.223 | 44.4969 | -1.0012 | 4 | 2 | 23 | 98.49 |
C1NC11CONC=CC2=C1SC=C2 | C1=Cc2ccsc2C2(CN2)CON1 | false | C1CCC2CCCC2C2(CC1)CC2 | C1=Cc2ccsc2C2(CN2)CON1 | 194.259 | 52.1214 | 1.0521 | 4 | 2 | 23 | 43.2 |
CN(NC(N)=S)C(C)=NOC1CC1 | CC(=NOC1CC1)N(C)NC(N)=S | false | CC(C)CC(C)C(C)CCC1CC1 | C1CC1 | 202.283 | 54.9001 | 0.1788 | 3 | 2 | 27 | 62.88 |
COC1=CCOC(=O)CN1C(N)=S | COC1=CCOC(=O)CN1C(N)=S | true | CCC1CCCC(C)CC1C(C)C | O=C1CNC=CCO1 | 202.235 | 49.5424 | -0.4234 | 4 | 1 | 23 | 64.79 |
CC1=CC=CC(C)(N)C2=C1C=NS2 | CC1=CC=CC(C)(N)c2sncc21 | false | CC1CCCC(C)(C)C2CCCC12 | C1=CCc2sncc2C=C1 | 192.287 | 56.4444 | 2.2901 | 3 | 1 | 25 | 38.91 |
CCN(C)NS(=O)(=O)CC(O)CO | CCN(C)NS(=O)(=O)CC(O)CO | true | CCC(C)CC(C)(C)CC(C)CC | 212.271 | 48.3191 | -1.8743 | 5 | 3 | 29 | 89.87 | |
CON=C1C=CCN1CS(C)(=O)=O | CON=C1C=CCN1CS(C)(=O)=O | true | CCCC1CCCC1CC(C)(C)C | N=C1C=CCN1 | 204.251 | 50.0008 | -0.1798 | 4 | 0 | 25 | 58.97 |
C1CN2C(CN1)CNC1=C2N=CS1 | c1nc2c(s1)NCC1CNCCN21 | false | C1CCC2C(C1)CCC1CCCC12 | c1nc2c(s1)NCC1CNCCN21 | 196.279 | 54.6074 | 0.3468 | 5 | 2 | 25 | 40.19 |
O=CNC1C=CC2=C1OS(=O)(=O)C2 | O=CNC1C=CC2=C1OS(=O)(=O)C2 | true | CCCC1CCC2CC(C)(C)CC12 | O=S1(=O)CC2=C(CC=C2)O1 | 201.203 | 44.0255 | -0.7151 | 4 | 1 | 20 | 72.47 |
CC1C=CC=CCC2=C(Cl)C=CN12 | CC1C=CC=CCc2c(Cl)ccn21 | false | CC1CCC2C(C)CCCCCC12 | C1=CCc2cccn2CC=C1 | 193.677 | 56.137 | 3.371 | 1 | 0 | 25 | 4.93 |
CC1C2CC(OC2=C)C2=C1N=NS2 | C=C1OC2CC1C(C)c1nnsc12 | false | CC1CC2CC1C(C)C1CCCC21 | C=C1OC2CC1Cc1nnsc12 | 194.259 | 49.397 | 2.2465 | 4 | 0 | 23 | 35.01 |
C#CC1=C2CC=CCC#CC(S2)=C1 | C#Cc1cc2sc1CC=CCC#C2 | false | CCC1CC2CCCCCCC1C2 | C1#Cc2ccc(s2)CC=CC1 | 184.263 | 56.593 | 2.5833 | 1 | 0 | 21 | 0 |
CC12NS(=O)(=O)CCC1N(N)C2=O | CC12NS(=O)(=O)CCC1N(N)C2=O | true | CC1C(C)C2(C)CC(C)(C)CCC12 | O=C1NC2CCS(=O)(=O)NC12 | 205.239 | 44.7659 | -1.8473 | 4 | 2 | 24 | 92.5 |
CCC1CCS(=O)(=O)C(=C)N1C=N | C=C1N(C=N)C(CC)CCS1(=O)=O | false | CCC1CCC(C)(C)C(C)C1CC | C=C1NCCCS1(=O)=O | 202.279 | 52.2455 | 0.96377 | 3 | 1 | 27 | 61.23 |
COC1=C(C=CS1)C1NC2CC1C2 | COc1sccc1C1NC2CC1C2 | false | CCC1CCCC1C1CC2CC1C2 | c1cc(C2NC3CC2C3)cs1 | 195.287 | 53.2597 | 2.1796 | 3 | 1 | 26 | 21.26 |
N1C(C2=CN=NS2)C11C=CC2OC12 | C1=CC2(NC2c2cnns2)C2OC12 | false | C1CCC(C2CC23CCC2CC23)C1 | C1=CC2(NC2c2cnns2)C2OC12 | 193.231 | 46.3177 | 0.2584 | 5 | 1 | 20 | 60.25 |
CC1=C(N)C(CO)=C(Cl)C(O1)=NN | Cc1oc(=NN)c(Cl)c(CO)c1N | false | CCC1CC(C)C(C)C(CC)C1C | N=c1cccco1 | 203.629 | 48.5406 | 0.09032 | 5 | 3 | 23 | 97.77 |
CC1(CO)CC2=CSN=C2C1C=C | C=CC1c2nscc2CC1(C)CO | false | CCC1C2CCCC2CC1(C)CC | c1snc2c1CCC2 | 195.287 | 53.9488 | 1.9674 | 3 | 1 | 26 | 33.12 |
CCS(=O)(=O)N=C1C=C(CN)C=N1 | CCS(=O)(=O)N=C1C=C(CN)C=N1 | true | CCC1CCC(CC(C)(C)CC)C1 | N=C1C=CC=N1 | 201.251 | 52.5252 | -0.2959 | 3 | 1 | 24 | 84.88 |
CC1CS(=O)(=O)OC=NNC1C=O | CC1CS(=O)(=O)OC=NNC1C=O | true | CCC1CCCCC(C)(C)CC1C | O=S1(=O)CCCNN=CO1 | 206.223 | 45.5155 | -0.9171 | 6 | 1 | 23 | 84.83 |
CC1=CS(=O)(=O)C2C1C(O)S2(=O)=O | CC1=CS(=O)(=O)C2C1C(O)S2(=O)=O | true | CC1CC(C)(C)C2C1C(C)C2(C)C | O=S1(=O)C=CC2CS(=O)(=O)C21 | 224.259 | 44.8814 | -0.9923 | 5 | 1 | 21 | 88.51 |
CC1=C(CO)CS(=O)(=O)C(=O)OC1 | CC1=C(CO)CS(=O)(=O)C(=O)OC1 | true | CCC1CC(C)(C)C(C)CCC1C | O=C1OCC=CCS1(=O)=O | 206.219 | 44.9206 | -0.1398 | 5 | 1 | 23 | 80.67 |
NCC1CC(N)C1C1=C(Cl)C=CS1 | NCC1CC(N)C1c1sccc1Cl | false | CCC1CC(C)C1C1CCCC1C | c1csc(C2CCC2)c1 | 216.737 | 57.2068 | 1.791 | 3 | 2 | 26 | 52.04 |
NCC1(CC1)NC(=S)NC(=O)CO | NCC1(NC(=S)NC(=O)CO)CC1 | false | CCC(C)CC(C)CC1(CC)CC1 | C1CC1 | 203.267 | 51.9816 | -1.5393 | 4 | 4 | 26 | 87.38 |
CC1(C)N2C=NCC2C2=NSN=C12 | CC1(C)c2nsnc2C2CN=CN21 | false | CC1(C)C2CCCC2C2CCCC21 | C1=NCC2c3nsnc3CN12 | 194.263 | 50.874 | 1.1718 | 5 | 0 | 23 | 41.38 |
CNC1(C)CNC2=C1C(OC)=NS2 | CNC1(C)CNc2snc(OC)c21 | false | CCC1CCC2CCC(C)(CC)C12 | c1nsc2c1CCN2 | 199.279 | 53.5674 | 1.0118 | 5 | 2 | 26 | 46.18 |
CC(=O)N1CCC2=C(N1)SC=C2C | CC(=O)N1CCc2c(C)csc2N1 | false | CC(C)C1CCC2C(C)CCC2C1 | c1cc2c(s1)NNCC2 | 196.275 | 53.7697 | 1.78802 | 3 | 1 | 25 | 32.34 |
CC(NC(=S)NN=C)(C#C)C(O)=O | C#CC(C)(NC(=S)NN=C)C(=O)O | false | CCCC(C)CC(C)(CC)C(C)C | 199.235 | 53.2922 | -0.4574 | 3 | 3 | 22 | 73.72 | |
CNC(=S)NCC(O)CC1(N)CC1 | CNC(=S)NCC(O)CC1(N)CC1 | true | CCC(C)CCC(C)CC1(C)CC1 | C1CC1 | 203.311 | 56.4366 | -0.6774 | 3 | 4 | 30 | 70.31 |
NC1=C(Cl)C(=O)N(CCC#N)N=C1 | N#CCCn1ncc(N)c(Cl)c1=O | false | CCCCC1CCC(C)C(C)C1C | O=c1cccn[nH]1 | 198.613 | 48.1494 | 0.39258 | 5 | 1 | 20 | 84.7 |
CNC(=S)N(C=N)C(C)(C)C(O)=O | CNC(=S)N(C=N)C(C)(C)C(=O)O | false | CCC(C)C(CC)C(C)(C)C(C)C | 203.267 | 53.9952 | 0.26297 | 3 | 3 | 26 | 76.42 | |
C=CC1=C(CNN=C)S(=O)(=O)N=C1 | C=CC1=C(CNN=C)S(=O)(=O)N=C1 | true | CCCCC1C(CC)CCC1(C)C | O=S1(=O)C=CC=N1 | 199.235 | 52.1865 | 0.0459 | 4 | 1 | 22 | 70.89 |
O=C(CCC1=CN=NS1)CC1CN1 | O=C(CCc1cnns1)CC1CN1 | false | CC(CCC1CCCC1)CC1CC1 | O=C(CCc1cnns1)CC1CN1 | 197.263 | 49.6447 | 0.4017 | 5 | 1 | 24 | 64.79 |
CC=NN=C1ON=C(S1)C1CCC1 | CC=NN=c1onc(C2CCC2)s1 | false | CCCCC1CCC(C2CCC2)C1 | N=c1onc(C2CCC2)s1 | 197.263 | 50.701 | 1.91 | 5 | 0 | 24 | 50.75 |
CCC1C(NC)=NC2=C1C(N)=NS2 | CCC1C(NC)=Nc2snc(N)c21 | false | CCC1CC2CCC(C)C2C1CC | C1=Nc2sncc2C1 | 196.279 | 55.7131 | 1.4819 | 5 | 2 | 25 | 63.3 |
NC1(C2CCNC12)C1=CNC=C1Cl | NC1(c2c[nH]cc2Cl)C2CCNC21 | false | CC1CCCC1C1(C)C2CCCC21 | c1cc(C2C3CCNC32)c[nH]1 | 197.669 | 51.5658 | 0.8138 | 2 | 3 | 25 | 53.84 |
CC1C(C=C)N(C(N)=S)C(=S)N1N | C=CC1C(C)N(N)C(=S)N1C(N)=S | false | CCC1C(C)C(C)C(C)C1C(C)C | S=C1NCCN1 | 216.335 | 60.6958 | -0.0507 | 3 | 2 | 25 | 58.52 |
CN(C)N=CC=CC1=C(N)C=NS1 | CN(C)N=CC=Cc1sncc1N | false | CC(C)CCCCC1CCCC1C | c1cnsc1 | 196.279 | 57.7394 | 1.2859 | 5 | 1 | 25 | 54.51 |
CC12CCN1CC1NNC(=S)NC21 | CC12CCN1CC1NNC(=S)NC12 | false | CC1CCC2CC3CCC3(C)C2C1 | S=C1NNC2CN3CCC3C2N1 | 198.295 | 54.1761 | -0.8161 | 3 | 3 | 27 | 39.33 |
CC1NC1C1NC(=S)NC=CC1O | CC1NC1C1NC(=S)NC=CC1O | true | CC1CCCC(C)C(C2CC2C)C1 | S=C1NC=CCC(C2CN2)N1 | 199.279 | 54.1899 | -0.9324 | 3 | 4 | 26 | 66.23 |
CCCC(=CC)C1=NN(N)SC1=O | CC=C(CCC)c1nn(N)sc1=O | false | CCCC(CC)C1CC(C)CC1C | O=c1cn[nH]s1 | 199.279 | 55.0834 | 1.222 | 5 | 1 | 26 | 60.91 |
CCC1=CC(=NS1)C1COCOC1 | CCc1cc(C2COCOC2)ns1 | false | CCC1CCC(C2CCCCC2)C1 | c1cc(C2COCOC2)ns1 | 199.275 | 51.004 | 1.7934 | 4 | 0 | 26 | 31.35 |
NS(=O)(=O)CC(O)C1=NC=CN1O | NS(=O)(=O)CC(O)c1nccn1O | false | CC1CCCC1C(C)CC(C)(C)C | c1c[nH]cn1 | 207.211 | 42.3455 | -1.5577 | 6 | 3 | 22 | 118.44 |
CC1(O)CC2C3NS(=O)(=O)CC1C23 | CC1(O)CC2C3NS(=O)(=O)CC1C23 | true | CC1(C)CC2C3CC(C)(C)C(C1)C23 | O=S1(=O)CC2CCC3C(N1)C23 | 203.263 | 46.4213 | -0.6951 | 3 | 2 | 26 | 66.4 |
CC12CNC1C(=C)N1C=CC(Cl)=C21 | C=C1C2NCC2(C)c2c(Cl)ccn21 | false | CC1CCC2C(C)C3CCC3(C)C12 | C=C1C2NCC2c2cccn21 | 194.665 | 53.9147 | 1.8553 | 2 | 1 | 24 | 16.96 |
CC#CC1C(=O)NC(=CN)S1(=O)=O | CC#CC1C(=O)NC(=CN)S1(=O)=O | true | CCCC1C(C)CC(CC)C1(C)C | C=C1NC(=O)CS1(=O)=O | 200.219 | 46.5709 | -1.3195 | 4 | 2 | 21 | 89.26 |
CC1NS(=O)(=O)C2NC12CNC=O | CC1NS(=O)(=O)C2NC12CNC=O | true | CCCCC12CC1C(C)(C)CC2C | O=S1(=O)NCC2NC21 | 205.239 | 45.2389 | -2.278 | 4 | 3 | 24 | 97.21 |
CCC1=C(C=O)S(=O)(=O)CC2CN12 | CCC1=C(C=O)S(=O)(=O)CC2CN12 | true | CCC1C2CC2CC(C)(C)C1CC | O=S1(=O)C=CN2CC2C1 | 201.247 | 47.6618 | -0.0805 | 4 | 0 | 24 | 54.22 |
CC1=NN=C(S1)C#CCCC(N)=O | Cc1nnc(C#CCCC(N)=O)s1 | false | CC(C)CCCCC1CCC(C)C1 | c1nncs1 | 195.247 | 49.9524 | 0.46352 | 4 | 1 | 22 | 68.87 |
O=S1(=O)CC2CNN=CC=COC12 | O=S1(=O)CC2CNN=CC=COC21 | false | CC1(C)CC2CCCCCCCC21 | O=S1(=O)CC2CNN=CC=COC21 | 202.235 | 47.7845 | -0.5236 | 5 | 1 | 23 | 67.76 |
CCN=C1C=C(SN1C=C)C#CC | C=Cn1sc(C#CC)cc1=NCC | false | CCCC1CC(CC)C(CCC)C1 | N=c1ccs[nH]1 | 192.287 | 57.352 | 1.9421 | 3 | 0 | 25 | 17.29 |
CCON=C1NC(C=C)=CS1(=O)=O | C=CC1=CS(=O)(=O)C(=NOCC)N1 | false | CCCCC1CC(CC)CC1(C)C | N=C1NC=CS1(=O)=O | 202.235 | 49.3965 | 0.3393 | 4 | 1 | 23 | 67.76 |
CC1C23CC2CN(N)C3=NS1(=O)=O | CC1C23CC2CN(N)C3=NS1(=O)=O | true | CC1CC2CC23C1CC(C)(C)C3C | O=S1(=O)CC23CC2CNC3=N1 | 201.251 | 47.2502 | -0.6876 | 4 | 1 | 24 | 75.76 |
ONC(=S)N1CC1CCCNN=C | C=NNCCCC1CN1C(=S)NO | false | CCCCCCC1CC1C(C)CC | C1CN1 | 202.283 | 54.7999 | -0.0803 | 4 | 3 | 27 | 59.66 |
CCOC(C#CC)C1CNC(=S)N1 | CC#CC(OCC)C1CNC(=S)N1 | false | CCCC(CCC)C1CCC(C)C1 | S=C1NCCN1 | 198.291 | 56.3884 | 0.2611 | 2 | 2 | 27 | 33.29 |
CC12NCC1NC1=C2C=C(S1)C=C | C=Cc1cc2c(s1)NC1CNC21C | false | CCC1CC2CC3CCC3(C)C2C1 | c1cc2c(s1)NC1CNC21 | 192.287 | 57.1754 | 2.0036 | 3 | 2 | 25 | 24.06 |
CC(CO)=C(C)C1OC2=CSC=C12 | CC(CO)=C(C)C1Oc2cscc21 | false | CCC(C)C(C)C1CC2CCCC21 | c1scc2c1CO2 | 196.271 | 53.1478 | 2.5103 | 3 | 1 | 25 | 29.46 |
NC12C3CC(C3)C1N(C=C)S2(=O)=O | C=CN1C2C3CC(C3)C2(N)S1(=O)=O | false | CCC1C2C3CC(C3)C2(C)C1(C)C | O=S1(=O)NC2C3CC(C3)C21 | 200.263 | 47.8762 | -0.1613 | 3 | 1 | 25 | 63.4 |
CCN1N=C(C)C(O)=C1NC(N)=S | CCn1nc(C)c(O)c1NC(N)=S | false | CCC1CC(C)C(C)C1CC(C)C | c1cn[nH]c1 | 200.267 | 54.7109 | 0.57252 | 4 | 3 | 25 | 76.1 |
CC=CCC1(C)C2N1CCS2(=O)=O | CC=CCC1(C)C2N1CCS2(=O)=O | true | CCCCC1(C)C2CCC(C)(C)C21 | O=S1(=O)CCN2CC21 | 201.291 | 52.1168 | 0.7814 | 3 | 0 | 28 | 37.15 |
CCC1=C2CNCC=NN=C(S1)S2 | CCC1=C2CNCC=NN=C(S1)S2 | true | CCC1CC2CCCCCCC1C2 | C1=NN=C2SC=C(CNC1)S2 | 213.331 | 61.2957 | 2.033 | 5 | 1 | 24 | 36.75 |
CC(C=C)N=C(N)C(C)S(C)(=O)=O | C=CC(C)N=C(N)C(C)S(C)(=O)=O | false | CCC(C)CC(C)C(C)C(C)(C)C | 204.295 | 55.5872 | 0.3512 | 3 | 1 | 29 | 72.52 | |
CN1CC1CC(C#C)C1=CSC=C1 | C#CC(CC1CN1C)c1ccsc1 | false | CCC(CC1CC1C)C1CCCC1 | c1cc(CCC2CN2)cs1 | 191.299 | 56.928 | 2.169 | 2 | 0 | 26 | 3.01 |
CCC(O)CC1=CC(Cl)=C(S1)C#C | C#Cc1sc(CC(O)CC)cc1Cl | false | CCC(C)CC1CC(C)C(CC)C1 | c1ccsc1 | 214.717 | 57.2658 | 2.6962 | 2 | 1 | 24 | 20.23 |
CCN1N(C(N)=S)C(=C)N(C)C1=S | C=C1N(C)C(=S)N(CC)N1C(N)=S | false | CCC1C(C)C(C)C(C)C1C(C)C | C=C1NNC(=S)N1 | 216.335 | 60.5054 | 0.4704 | 2 | 1 | 25 | 35.74 |
C=CC1=C2C=CS(=O)(=O)C2=NC1=O | C=CC1=C2C=CS(=O)(=O)C2=NC1=O | true | CCC1C(C)CC2C1CCC2(C)C | O=C1C=C2C=CS(=O)(=O)C2=N1 | 195.199 | 47.7248 | 0.3498 | 3 | 0 | 18 | 63.57 |
C=C1CC2C3C(N=C4SN=CN24)C13 | C=C1CC2C3C(N=C4SN=CN42)C13 | false | CC1CC2C3CCCC3CC3C1C23 | C=C1CC2C3C(N=C4SN=CN42)C13 | 191.259 | 53.67 | 1.2912 | 4 | 0 | 22 | 27.96 |
CC1=CC2=C(CCN)SC(=O)N2C1 | CC1=Cc2c(CCN)sc(=O)n2C1 | false | CCCC1CC(C)C2CC(C)CC12 | O=c1scc2n1CC=C2 | 196.275 | 54.9884 | 0.8279 | 4 | 1 | 25 | 48.02 |
CC=C(CCC1CO1)S(=O)(=O)C=C | C=CS(=O)(=O)C(=CC)CCC1CO1 | false | CCC(CCC1CC1)C(C)(C)CC | C1CO1 | 202.275 | 51.8478 | 1.6275 | 3 | 0 | 27 | 46.67 |
CC1C2NCC2CN=C2C=CSN12 | CC1C2NCC2CN=C2C=CSN21 | false | CC1C2CCCC2CCC2CCC21 | C1=CC2=NCC3CNC3CN2S1 | 195.291 | 55.6147 | 0.8525 | 4 | 1 | 26 | 27.63 |
C=C1OC(OC2=CC=NS2)C2OC12 | C=C1OC(Oc2ccns2)C2OC12 | false | CC1CC(CC2CCCC2)C2CC12 | C=C1OC(Oc2ccns2)C2OC12 | 197.215 | 45.416 | 1.1593 | 5 | 0 | 20 | 43.88 |
NC1=CC2=C(COCOCCN2)S1 | Nc1cc2c(s1)COCOCCN2 | false | CC1CC2CCCCCCCC2C1 | c1cc2c(s1)COCOCCN2 | 200.263 | 52.8291 | 1.2465 | 5 | 2 | 25 | 56.51 |
CC=C1NC(=S)NN=COCCO1 | CC=C1NC(=S)NN=COCCO1 | true | CCC1CCCCCCCC(C)C1 | C=C1NC(=S)NN=COCCO1 | 201.251 | 53.0224 | 0.3019 | 4 | 2 | 24 | 54.88 |
NC(=S)N1C(=N)C2CC2C11CNC1 | N=C1C2CC2C2(CNC2)N1C(N)=S | false | CC(C)C1C(C)C2CC2C12CCC2 | N=C1NC2(CNC2)C2CC12 | 196.279 | 53.5488 | -0.49903 | 3 | 3 | 25 | 65.14 |
C=C1NC(=S)NCCC(C#C)C#C1 | C#CC1C#CC(=C)NC(=S)NCC1 | false | CCC1CCCC(C)CC(C)CC1 | C=C1C#CCCCNC(=S)N1 | 190.271 | 57.5924 | 0.6207 | 1 | 2 | 23 | 24.06 |
N=CNC(=N)N1CC=CCS1(=O)=O | N=CNC(=N)N1CC=CCS1(=O)=O | true | CCCC(C)C1CCCCC1(C)C | O=S1(=O)CC=CCN1 | 202.239 | 49.2789 | -0.68056 | 4 | 3 | 23 | 97.11 |
N=CNC1CNC(=O)C2=C1SN=C2 | N=CNC1CNC(=O)c2cnsc21 | false | CCCC1CCC(C)C2CCCC12 | O=C1NCCc2sncc21 | 196.235 | 49.1076 | 0.12427 | 4 | 3 | 21 | 77.87 |
N#CC1NC2CCC1C1=C2C=CS1 | N#CC1NC2CCC1c1sccc12 | false | CCC1CC2CCC1C1CCCC21 | c1cc2c(s1)C1CCC2NC1 | 190.271 | 51.5717 | 2.16198 | 3 | 1 | 23 | 35.82 |
COC(C(C)O)(C(N)=N)S(N)(=O)=O | COC(C(=N)N)(C(C)O)S(N)(=O)=O | false | CCC(C(C)C)(C(C)C)C(C)(C)C | 211.243 | 46.4421 | -2.06563 | 5 | 4 | 26 | 139.49 |
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