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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CS(=O)(=O)C1N=C(N)C2CC12C#C | C#CC12CC1C(N)=NC2S(C)(=O)=O | false | CCC12CC1C(C)CC2C(C)(C)C | C1=NCC2CC12 | 198.247 | 49.6272 | -0.6326 | 4 | 1 | 23 | 72.52 |
CCCN1NC(CNC1=S)C(N)=O | CCCN1NC(C(N)=O)CNC1=S | false | CCCC1CC(C(C)C)CCC1C | S=C1NCCNN1 | 202.283 | 53.7158 | -1.055 | 3 | 3 | 27 | 70.39 |
CNC1=NCC(CS(C)(=O)=O)CO1 | CNC1=NCC(CS(C)(=O)=O)CO1 | true | CCC1CCC(CC(C)(C)C)CC1 | C1=NCCCO1 | 206.267 | 50.5145 | -0.7472 | 5 | 1 | 27 | 67.76 |
OCC=C(C=C)N1SC(=O)SC1=N | C=CC(=CCO)n1sc(=O)sc1=N | false | CCCC(CC)C1CC(C)CC1C | N=c1[nH]sc(=O)s1 | 216.287 | 53.8665 | 0.46997 | 6 | 2 | 21 | 66.08 |
OS(=O)(=O)C1NCC=C1C(=C)C=C | C=CC(=C)C1=CCNC1S(=O)(=O)O | false | CCC(C)C1CCCC1C(C)(C)C | C1=CCNC1 | 201.247 | 50.7593 | 0.4721 | 3 | 2 | 24 | 66.4 |
CC1=CC2C3C2S(=O)(=O)CC3C1O | CC1=CC2C3C(CS(=O)(=O)C23)C1O | false | CC1CC2C3C(CC(C)(C)C23)C1C | O=S1(=O)CC2CC=CC3C2C31 | 200.259 | 47.8086 | -0.0336 | 3 | 1 | 25 | 54.37 |
CC(C)C=CC1=C(OC(=O)S1)C#N | CC(C)C=Cc1sc(=O)oc1C#N | false | CCC1CC(C)CC1CCC(C)C | O=c1occs1 | 195.243 | 51.442 | 2.24218 | 4 | 0 | 22 | 54 |
NC(=S)NC1C2CC1C(O2)C1CO1 | NC(=S)NC1C2CC1C(C1CO1)O2 | false | CC(C)CC1C2CC(C3CC3)C1C2 | C1C2CC1C(C1CO1)O2 | 200.263 | 50.2171 | -0.6257 | 3 | 2 | 25 | 59.81 |
CC1CNC2=C1C(=CS2)C#CCO | CC1CNc2scc(C#CCO)c21 | false | CCCCC1CCC2CCC(C)C12 | c1cc2c(s1)NCC2 | 193.271 | 55.1875 | 1.6209 | 3 | 2 | 24 | 32.26 |
CN(C1CC1)C1=CSC(CC=O)=N1 | CN(c1csc(CC=O)n1)C1CC1 | false | CCCC1CCC(C(C)C2CC2)C1 | c1nc(NC2CC2)cs1 | 196.275 | 53.307 | 1.4831 | 4 | 0 | 25 | 33.2 |
CC12CC(O)C1ON=C1C=CSN21 | CC12CC(O)C1ON=C1C=CSN12 | false | CC1CC2(C)C1CCC1CCCC12 | C1=CC2=NOC3CCC3N2S1 | 198.247 | 49.9068 | 0.6995 | 5 | 1 | 23 | 45.06 |
CNC(=O)N1CC1C1=CSC(N)=C1 | CNC(=O)N1CC1c1csc(N)c1 | false | CCC(C)C1CC1C1CCC(C)C1 | c1cc(C2CN2)cs1 | 197.263 | 52.6341 | 1.0264 | 3 | 2 | 24 | 58.13 |
OC(C#C)C1=CSN=C1CCC=O | C#CC(O)c1csnc1CCC=O | false | CCCCC1CCCC1C(C)CC | c1cnsc1 | 195.243 | 50.2918 | 0.9412 | 4 | 1 | 22 | 50.19 |
NC(=N)C(O)CN1CC2CN2C1=S | N=C(N)C(O)CN1CC2CN2C1=S | false | CC(C)C(C)CC1CC2CC2C1C | S=C1NCC2CN12 | 200.267 | 52.5859 | -1.43203 | 3 | 3 | 25 | 76.35 |
C=C1NS(=O)(=O)NOC1C#CC=O | C=C1NS(=O)(=O)NOC1C#CC=O | true | CCCCC1CCC(C)(C)CC1C | C=C1CONS(=O)(=O)N1 | 202.191 | 43.0442 | -1.5598 | 4 | 2 | 19 | 84.5 |
OC(C1NC1C=C)C1=NSC(=O)N1 | C=CC1NC1C(O)c1nsc(=O)[nH]1 | false | CCC1CC1C(C)C1CCC(C)C1 | O=c1[nH]c(CC2CN2)ns1 | 199.235 | 48.6032 | -0.6088 | 5 | 3 | 22 | 87.92 |
CC1=C(CO)SC2=C1OCC2C=O | Cc1c(CO)sc2c1OCC2C=O | false | CCC1CC2C(CC)CCC2C1C | c1cc2c(s1)CCO2 | 198.243 | 49.2788 | 1.22372 | 4 | 1 | 23 | 46.53 |
NC1=CC=C2CNS(=O)(=O)N2C1=N | N=c1c(N)ccc2n1S(=O)(=O)NC2 | false | CC1CCC2CCC(C)(C)C2C1C | N=c1cccc2n1S(=O)(=O)NC2 | 200.223 | 45.8566 | -1.25413 | 5 | 3 | 21 | 100.97 |
CC1=C(OCC2NC2C#N)N=CS1 | Cc1scnc1OCC1NC1C#N | false | CCC1CC1CCC1CCCC1C | c1nc(OCC2CN2)cs1 | 195.247 | 48.6707 | 0.6943 | 5 | 1 | 22 | 67.85 |
CC12NCC1CC(C=C2)S(O)(=O)=O | CC12C=CC(S(=O)(=O)O)CC1CN2 | false | CC(C)(C)C1CCC2(C)CCC2C1 | C1=CC2NCC2CC1 | 203.263 | 48.9913 | 0.1808 | 3 | 2 | 26 | 66.4 |
CN1C=NC(OC2=CSC=C2Cl)=C1 | Cn1cnc(Oc2cscc2Cl)c1 | false | CC1CCC(CC2CCCC2C)C1 | c1nc(Oc2ccsc2)c[nH]1 | 214.677 | 52.611 | 2.9273 | 4 | 0 | 20 | 27.05 |
CC1(C)NN=CNS(=O)(=O)C1C=O | CC1(C)NN=CNS(=O)(=O)C1C=O | true | CCC1C(C)(C)CCCCC1(C)C | O=S1(=O)CCNN=CN1 | 205.239 | 47.6142 | -1.2016 | 5 | 2 | 24 | 87.63 |
ClC1=CC(=O)NC2=CNC(C=C)=C12 | C=Cc1[nH]cc2[nH]c(=O)cc(Cl)c12 | false | CCC1CCC2CC(C)CC(C)C12 | O=c1ccc2c[nH]cc2[nH]1 | 194.621 | 54.0204 | 2.1526 | 1 | 2 | 20 | 48.65 |
CC1CC2=CC(CS(C)(=O)=O)=NN12 | CC1Cc2cc(CS(C)(=O)=O)nn21 | false | CC1CC2CC(CC(C)(C)C)CC12 | c1cc2n(n1)CC2 | 200.263 | 49.1898 | 0.5448 | 4 | 0 | 25 | 51.96 |
OC1=C(N=CNCCC=C)N=CS1 | C=CCCNC=Nc1ncsc1O | false | CCCCCCCC1CCCC1C | c1cscn1 | 197.263 | 54.7475 | 1.6742 | 4 | 2 | 24 | 57.51 |
CC(O)C(C)=CCC1=NSC=C1N | CC(=CCc1nscc1N)C(C)O | false | CC(C)C(C)CCC1CCCC1C | c1cnsc1 | 198.291 | 55.6682 | 1.5949 | 4 | 2 | 27 | 59.14 |
NC12CC3OC1C3C=C2S(O)(=O)=O | NC12CC3OC1C3C=C2S(=O)(=O)O | false | CC(C)(C)C1CC2C3CC2C1(C)C3 | C1=CC2C3CC1C2O3 | 203.219 | 43.318 | -0.7435 | 4 | 2 | 22 | 89.62 |
CC1=NC2CC(CNS2(=O)=O)NN1 | CC1=NC2CC(CNS2(=O)=O)NN1 | true | CC1CCC2CCC(C)(C)C(C1)C2 | O=S1(=O)NCC2CC1N=CNN2 | 204.255 | 48.4959 | -1.4696 | 5 | 3 | 25 | 82.59 |
CCCC1CC2CS(=O)(=O)N2C1C | CCCC1CC2CS(=O)(=O)N2C1C | true | CCCC1CC2CC(C)(C)C2C1C | O=S1(=O)CC2CCCN21 | 203.307 | 51.8908 | 1.2089 | 2 | 0 | 30 | 37.38 |
CCC1=C(Cl)C=NC2=C1C(CO)N2 | CCc1c(Cl)cnc2c1C(CO)N2 | false | CCC1CC2CCC(C)C(CC)C12 | c1cnc2c(c1)CN2 | 198.653 | 52.0745 | 1.7563 | 3 | 2 | 24 | 45.15 |
CC(C)=CC1=C(OC=O)C(N)=CS1 | CC(C)=Cc1scc(N)c1OC=O | false | CCCC1C(C)CCC1CC(C)C | c1ccsc1 | 197.259 | 54.7484 | 2.2887 | 4 | 1 | 24 | 52.32 |
CC12CN1C(CN)C(=O)NS2(=O)=O | CC12CN1C(CN)C(=O)NS2(=O)=O | true | CCC1C(C)CC(C)(C)C2(C)CC12 | O=C1CN2CC2S(=O)(=O)N1 | 205.239 | 45.0159 | -2.1949 | 5 | 2 | 24 | 92.27 |
NC1=CC(Cl)=C(NCCO)OC1=O | Nc1cc(Cl)c(NCCO)oc1=O | false | CCCCC1CC(C)C(C)CC1C | O=c1cccco1 | 204.613 | 49.9759 | 0.2796 | 5 | 3 | 22 | 88.49 |
CNCC1=C(CC=C1)C1=NN=NS1 | CNCC1=C(c2nnns2)CC=C1 | false | CCCC1CCCC1C1CCCC1 | C1=CCC(c2nnns2)=C1 | 194.263 | 52.3077 | 0.866 | 5 | 1 | 23 | 50.7 |
CC(C=C(C=O)C1CO1)S(N)(=O)=O | CC(C=C(C=O)C1CO1)S(N)(=O)=O | true | CCC(CC(C)C(C)(C)C)C1CC1 | C1CO1 | 205.235 | 46.4562 | -0.8125 | 4 | 1 | 24 | 89.76 |
CC1(C)OC2=C(CNC1=N)SN=N2 | CC1(C)Oc2nnsc2CNC1=N | false | CC1CCC2CCCC2CC1(C)C | N=C1COc2nnsc2CN1 | 198.251 | 49.1824 | 0.77597 | 5 | 2 | 23 | 70.89 |
NN=C1C=C2OCC(=C)N2C=C1Cl | C=C1COc2cc(=NN)c(Cl)cn21 | false | CCC1CC2CCC(C)C2CC1C | C=C1COc2cc(=N)ccn21 | 197.625 | 50.0174 | 0.779 | 4 | 1 | 21 | 52.54 |
CS(=O)(=O)C1NN(C2CC12)C(N)=N | CS(=O)(=O)C1NN(C(=N)N)C2CC21 | false | CC(C)C1CC(C(C)(C)C)C2CC12 | C1NNC2CC12 | 204.255 | 47.4156 | -1.54073 | 4 | 3 | 25 | 99.28 |
CCC(=O)C=C(C)C1=NOC=C1Cl | CCC(=O)C=C(C)c1nocc1Cl | false | CCC(C)CC(C)C1CCCC1C | c1cnoc1 | 199.637 | 50.462 | 2.7104 | 3 | 0 | 23 | 43.1 |
NC(=N)C(C=CC#C)C1=NN=CS1 | C#CC=CC(C(=N)N)c1nncs1 | false | CCCCC(C(C)C)C1CCCC1 | c1nncs1 | 192.247 | 52.5371 | 0.74707 | 4 | 2 | 21 | 75.65 |
N=C1NC(C=O)=NC2=CSC=C2O1 | N=C1NC(C=O)=Nc2cscc2O1 | false | CCC1CC(C)CC2CCCC2C1 | N=C1NC=Nc2cscc2O1 | 195.203 | 48.9684 | 0.89377 | 5 | 2 | 18 | 74.54 |
CC1(O)C(N)CCC11COS1(=O)=O | CC1(O)C(N)CCC12COS2(=O)=O | false | CC1CCC2(CCC2(C)C)C1(C)C | O=S1(=O)OCC12CCCC2 | 207.251 | 45.436 | -1.0427 | 5 | 2 | 26 | 89.62 |
O1C=NN=CC2=CC3=C(SC=N3)N12 | C1=NN=Cc2cc3ncsc3n2O1 | false | C1CCC2CC3CCCC3C2CC1 | C1=NN=Cc2cc3ncsc3n2O1 | 192.203 | 50.276 | 0.9022 | 6 | 0 | 17 | 51.77 |
CC1CC(=CS(=O)(=O)CC1=C)C#N | C=C1CS(=O)(=O)C=C(C#N)CC1C | false | CCC1CC(C)C(C)CC(C)(C)C1 | C=C1CCC=CS(=O)(=O)C1 | 197.259 | 50.4038 | 1.40468 | 3 | 0 | 24 | 57.93 |
O=CN1C=CC=COC2=C1SC=C2 | O=Cn1ccccoc2ccsc21 | false | CCC1CCCCCC2CCCC12 | c1ccoc2ccsc2[nH]c1 | 193.227 | 51.8575 | 2.4585 | 4 | 0 | 20 | 35.14 |
CC12OC1S(=O)(=O)C(=CC=C)C2=C | C=CC=C1C(=C)C2(C)OC2S1(=O)=O | false | CCCC1C(C)C2(C)CC2C1(C)C | C=C1C(=C)S(=O)(=O)C2OC12 | 198.243 | 49.6178 | 1.1559 | 3 | 0 | 23 | 46.67 |
C=CC12C3CC(C3)CC1NS2(=O)=O | C=CC12C3CC(C3)CC1NS2(=O)=O | true | CCC12C3CC(C3)CC1CC2(C)C | O=S1(=O)NC2CC3CC(C3)C21 | 199.275 | 49.6025 | 0.6427 | 2 | 1 | 26 | 46.17 |
CC1NNC(=O)OC1C1=CSC=N1 | CC1NNC(=O)OC1c1cscn1 | false | CC1CCC(C)C(C2CCCC2)C1 | O=C1NNCC(c2cscn2)O1 | 199.235 | 47.0694 | 0.8171 | 5 | 2 | 22 | 63.25 |
CC1(CN=C2N(C1)SNC2=O)C#C | C#CC1(C)CN=C2C(=O)NSN2C1 | false | CCC1(C)CCC2C(C)CCC2C1 | O=C1NSN2CCCN=C12 | 195.247 | 51.6817 | 0.033 | 4 | 1 | 22 | 44.7 |
CC(C#C)C(N)COCS(O)(=O)=O | C#CC(C)C(N)COCS(=O)(=O)O | false | CCC(C)C(C)CCCC(C)(C)C | 207.251 | 48.34 | -0.5551 | 4 | 2 | 26 | 89.62 | |
CC(N)C1COC1C1=CC(C)=CS1 | Cc1csc(C2OCC2C(C)N)c1 | false | CC1CCC(C2CCC2C(C)C)C1 | c1csc(C2CCO2)c1 | 197.303 | 54.8884 | 2.09122 | 3 | 1 | 28 | 35.25 |
CCC1(O)CC2CC(C1)S(=O)(=O)N2 | CCC1(O)CC2CC(C1)S(=O)(=O)N2 | true | CCC1(C)CC2CC(C1)C(C)(C)C2 | O=S1(=O)NC2CCCC1C2 | 205.279 | 48.7233 | -0.0184 | 3 | 2 | 28 | 66.4 |
OC1CCC2OC1C1=C2SC(=O)N1 | O=c1[nH]c2c(s1)C1CCC(O)C2O1 | false | CC1CC2C3CCC(C)C(C3)C2C1 | O=c1[nH]c2c(s1)C1CCCC2O1 | 199.231 | 46.7475 | 0.7035 | 4 | 2 | 22 | 62.32 |
CC(C)C(=O)CCC1CNC(=S)N1 | CC(C)C(=O)CCC1CNC(=S)N1 | true | CC1CCC(CCC(C)C(C)C)C1 | S=C1NCCN1 | 200.307 | 56.6034 | 0.838 | 2 | 2 | 29 | 41.13 |
CC(C)NC1=NNC=CS(=O)(=O)N1 | CC(C)NC1=NNC=CS(=O)(=O)N1 | true | CC(C)CC1CCCCC(C)(C)C1 | O=S1(=O)C=CNN=CN1 | 204.255 | 50.0379 | -0.7508 | 5 | 3 | 25 | 82.59 |
NN1N=CC(Cl)=C1C#CC(=C)C=C | C=CC(=C)C#Cc1c(Cl)cnn1N | false | CCC(C)CCC1C(C)CCC1C | c1cn[nH]c1 | 193.637 | 53.6024 | 1.344 | 3 | 1 | 21 | 43.84 |
CC(=O)CC1(CC1)C1=C(Cl)C=CS1 | CC(=O)CC1(c2sccc2Cl)CC1 | false | CC(C)CC1(C2CCCC2C)CC1 | c1csc(C2CC2)c1 | 214.717 | 55.539 | 3.4122 | 2 | 0 | 24 | 17.07 |
CC1=CNC(=S)N(O)C2=C1CC=C2 | CC1=CNC(=S)N(O)C2=C1CC=C2 | true | CC1CCC(C)C2CCCC2C1C | S=C1NC=CC2=C(C=CC2)N1 | 194.259 | 53.8992 | 1.6835 | 2 | 2 | 23 | 35.5 |
CC1NC(C=C)C2=C1C(Cl)=C(N)S2 | C=CC1NC(C)c2c1sc(N)c2Cl | false | CCC1CC(C)C2C(C)C(C)CC12 | c1cc2c(s1)CNC2 | 214.721 | 58.2301 | 2.875 | 3 | 2 | 24 | 38.05 |
C1CC2=C(C1)C1=C(COC2)N=NS1 | C1CC2=C(C1)c1snnc1COC2 | false | C1CC2CCCC2C2CCCC2C1 | C1CC2=C(C1)c1snnc1COC2 | 194.259 | 50.336 | 2.0058 | 4 | 0 | 23 | 35.01 |
NC1=C(SC(=O)O1)C1COCCN1 | Nc1oc(=O)sc1C1COCCN1 | false | CC1CC(C)C(C2CCCCC2)C1 | O=c1occ(C2COCCN2)s1 | 202.235 | 48.8301 | -0.0556 | 6 | 2 | 23 | 77.49 |
CC12CC3NCC(OC3O1)S2(=O)=O | CC12CC3NCC(OC3O1)S2(=O)=O | true | CC12CC3CCC(CC3C1)C2(C)C | O=S1(=O)C2CNC3CC1OC3O2 | 205.235 | 43.4785 | -0.8081 | 5 | 1 | 24 | 64.63 |
CS(=O)(=O)CC1(O)CC(O)(CO)C1 | CS(=O)(=O)CC1(O)CC(O)(CO)C1 | true | CCC1(C)CC(C)(CC(C)(C)C)C1 | C1CCC1 | 210.251 | 45.9302 | -1.7207 | 5 | 3 | 27 | 94.83 |
CC1NCC2NC(=S)NC3C1C23C | CC1NCC2NC(=S)NC3C1C23C | true | CC1CC2CCC(C)C3C(C1)C23C | S=C1NC2CNCC3C(N1)C23 | 197.307 | 55.5071 | -0.1709 | 2 | 3 | 28 | 36.09 |
CN=C1NC2=CSN=C2CC(=C)N1 | C=C1Cc2nscc2NC(=NC)N1 | false | CCC1CC(C)CC2CCCC2C1 | C=C1Cc2nscc2NC(=N)N1 | 194.263 | 55.0754 | 1.2002 | 3 | 2 | 23 | 49.31 |
CCC(C)ON(C=NC)C(=S)NO | CCC(C)ON(C=NC)C(=S)NO | true | CCCC(CC(C)CC)C(C)CC | 205.283 | 54.6132 | 0.9403 | 4 | 2 | 28 | 57.09 | |
CC1CN(C)N=CC1(N)S(N)(=O)=O | CC1CN(C)N=CC1(N)S(N)(=O)=O | true | CC1CCC(C)(C(C)(C)C)C(C)C1 | C1=NNCCC1 | 206.271 | 50.3116 | -1.5028 | 5 | 2 | 27 | 101.78 |
CC(C=O)C(=CO)C1=CSC=C1O | CC(C=O)C(=CO)c1cscc1O | false | CCC(C)C(CC)C1CCCC1C | c1ccsc1 | 198.243 | 51.8176 | 2.1876 | 4 | 2 | 23 | 57.53 |
C=CC1=CN=C(O1)S(=O)(=O)CC=O | C=Cc1cnc(S(=O)(=O)CC=O)o1 | false | CCCC(C)(C)C1CCC(CC)C1 | c1cocn1 | 201.203 | 44.7108 | 0.2902 | 5 | 0 | 20 | 77.24 |
NC(=O)CC=NOS(=O)(=O)N1CC1 | NC(=O)CC=NOS(=O)(=O)N1CC1 | true | CC(C)CCCCC(C)(C)C1CC1 | C1CN1 | 207.211 | 43.8812 | -1.5754 | 5 | 1 | 22 | 101.83 |
CC1=C(C=CC2=CC=NS2)N=NO1 | Cc1onnc1C=Cc1ccns1 | false | CC1CCCC1CCC1CCCC1 | C(=Cc1ccns1)c1conn1 | 193.231 | 50.077 | 2.00492 | 5 | 0 | 20 | 51.81 |
CON1C=C(CC(=C)NC1=S)C=O | C=C1CC(C=O)=CN(OC)C(=S)N1 | false | CCC1CC(C)CC(C)C(CC)C1 | C=C1CC=CNC(=S)N1 | 198.247 | 52.4857 | 0.7245 | 3 | 1 | 23 | 41.57 |
CC1OCC2CC2(O)S(=O)(=O)C=C1 | CC1C=CS(=O)(=O)C2(O)CC2CO1 | false | CC1CCC2CC2(C)C(C)(C)CC1 | O=S1(=O)C=CCOCC2CC21 | 204.247 | 46.5306 | 0.0421 | 4 | 1 | 25 | 63.6 |
CC=C1N(O)C(=N)C2=NSC(O)=C12 | CC=C1c2c(nsc2O)C(=N)N1O | false | CCC1C(C)C(C)C2CCC(C)C12 | C=C1NC(=N)c2nscc21 | 197.219 | 47.884 | 1.23967 | 5 | 3 | 20 | 80.44 |
CC(COC=O)N1CCCS1(=O)=O | CC(COC=O)N1CCCS1(=O)=O | true | CCCCC(C)C1CCCC1(C)C | O=S1(=O)CCCN1 | 207.251 | 46.5878 | -0.4166 | 4 | 0 | 26 | 63.68 |
CCC1=CSC=C1C1=C(Cl)C=CS1 | CCc1cscc1-c1sccc1Cl | false | CCC1CCCC1C1CCCC1C | c1csc(-c2ccsc2)c1 | 228.769 | 62.02 | 4.6924 | 2 | 0 | 22 | 0 |
OC12CC(=O)C1OS(=O)(=O)C(=C)C2 | C=C1CC2(O)CC(=O)C2OS1(=O)=O | false | CC1CC2(C)CC(C)C(C)(C)CC12 | C=C1CC2CC(=O)C2OS1(=O)=O | 204.203 | 42.1236 | -0.6773 | 5 | 1 | 21 | 80.67 |
C1NC2C(NC3=NSC=C23)C2OC12 | c1snc2c1C1NCC3OC3C1N2 | false | C1CC2CC3C4CC4CCC3C2C1 | c1snc2c1C1NCC3OC3C1N2 | 195.247 | 48.9294 | 0.3489 | 5 | 2 | 22 | 49.48 |
CNCC1=CC=C(NCC=CC)S1 | CC=CCNc1ccc(CNC)s1 | false | CCCCCC1CCC(CCC)C1 | c1ccsc1 | 196.319 | 60.3864 | 2.4555 | 3 | 2 | 29 | 24.06 |
O=CC=C1NNC=C1C1=CN=NS1 | O=CC=C1NNC=C1c1cnns1 | false | CCCC1CCCC1C1CCCC1 | C=C1NNC=C1c1cnns1 | 194.219 | 48.3044 | 0.0696 | 6 | 2 | 19 | 66.91 |
CN(NC(=S)NC=N)C=C(C)C#N | CC(C#N)=CN(C)NC(=S)NC=N | false | CCCC(C)CC(C)CC(C)CC | 197.267 | 54.7861 | 0.33175 | 4 | 3 | 24 | 74.94 | |
CS(=O)(=O)C(O)C(=O)C(C=C)C=O | C=CC(C=O)C(=O)C(O)S(C)(=O)=O | false | CCC(CC)C(C)C(C)C(C)(C)C | 206.219 | 45.6086 | -1.0804 | 5 | 1 | 23 | 88.51 | |
CNCCCC1=CC=C(Cl)C(C)=C1 | CNCCCc1ccc(Cl)c(C)c1 | false | CCCCCC1CCC(C)C(C)C1 | c1ccccc1 | 197.709 | 58.4367 | 2.80042 | 1 | 1 | 29 | 12.03 |
CC=C1CC2C(O1)C2(C)NC(N)=S | CC=C1CC2C(O1)C2(C)NC(N)=S | true | CCC1CC2C(C1)C2(C)CC(C)C | C=C1CC2CC2O1 | 198.291 | 55.0631 | 0.9008 | 2 | 2 | 27 | 47.28 |
O=C1OC2(CC1OS2(=O)=O)C1CC1 | O=C1OC2(C3CC3)CC1OS2(=O)=O | false | CC1CC2(C3CC3)CC1CC2(C)C | O=C1OC2(C3CC3)CC1OS2(=O)=O | 204.203 | 39.9568 | -0.2318 | 5 | 0 | 21 | 69.67 |
NCC1=C(C2CN2)C(O)=C(CO)S1 | NCc1sc(CO)c(O)c1C1CN1 | false | CCC1CC(CC)C(C2CC2)C1C | c1cc(C2CN2)cs1 | 200.263 | 50.5417 | 0.049 | 5 | 4 | 25 | 88.42 |
CC(COC1=NSN=C1N)C1CO1 | CC(COc1nsnc1N)C1CO1 | false | CC1CCCC1CCC(C)C1CC1 | c1nsnc1OCCC1CO1 | 201.251 | 48.7204 | 0.534 | 6 | 1 | 24 | 73.56 |
NC1=C(C#C)N(C(=O)CO)C(=N)S1 | C#Cc1c(N)sc(=N)n1C(=O)CO | false | CCC(C)C1C(C)CC(C)C1CC | N=c1[nH]ccs1 | 197.219 | 48.2234 | -0.77493 | 6 | 3 | 20 | 92.1 |
CN=C(N(C)O)N1CC1S(O)(=O)=O | CN=C(N(C)O)N1CC1S(=O)(=O)O | false | CCC(C(C)C)C1CC1C(C)(C)C | C1CN1 | 209.227 | 44.9511 | -1.1773 | 4 | 2 | 24 | 93.21 |
CC1=NSN=C1C1(CO)CC=CO1 | Cc1nsnc1C1(CO)CC=CO1 | false | CCC1(C2CCCC2C)CCCC1 | C1=COC(c2cnsn2)C1 | 198.247 | 48.2518 | 0.96812 | 5 | 1 | 23 | 55.24 |
O=C1CCNC11COC2=C1C=NS2 | O=C1CCNC12COc1sncc12 | false | CC1CCCC12CCC1CCCC12 | O=C1CCNC12COc1sncc12 | 196.231 | 46.9137 | 0.2932 | 5 | 1 | 21 | 51.22 |
CN=C1NNCCCC2=CC1=NS2 | CN=C1NNCCCc2cc1ns2 | false | CCC1CCCCCC2CCC1C2 | N=C1NNCCCc2cc1ns2 | 196.279 | 54.0344 | 0.5599 | 4 | 2 | 25 | 49.31 |
CC12CC(NC(=S)N1)C1(CN1)C2N | CC12CC(NC(=S)N1)C1(CN1)C2N | true | CC1CC2CC(C)(C1)C(C)C21CC1 | S=C1NC2CC(N1)C1(CN1)C2 | 198.295 | 54.3885 | -1.3356 | 3 | 4 | 27 | 72.02 |
CCC1=C2C(C=NN2C(=N)S1)C#C | C#CC1C=Nn2c1c(CC)sc2=N | false | CCC1CCC2C(C)CC(CC)C12 | N=c1scc2n1N=CC2 | 191.259 | 53.0057 | 1.15577 | 4 | 1 | 22 | 41.14 |
NN=C1SN(N)C(C#C)=C1CCO | C#Cc1c(CCO)c(=NN)sn1N | false | CCCC1C(CC)CC(C)C1CC | N=c1cc[nH]s1 | 198.251 | 50.9346 | -1.4461 | 6 | 3 | 23 | 89.56 |
CC=C(C)C1=CSC2=C1NC(=N)N2 | CC=C(C)c1csc2[nH]c(=N)[nH]c12 | false | CCC(C)C1CCC2CC(C)CC21 | N=c1[nH]c2ccsc2[nH]1 | 193.275 | 55.7061 | 2.46017 | 2 | 3 | 24 | 55.43 |
CN1C(C=O)=CC2=C1C=NS2(=O)=O | Cn1c(C=O)cc2c1C=NS2(=O)=O | false | CCC1CC2C(CCC2(C)C)C1C | O=S1(=O)N=Cc2[nH]ccc21 | 198.203 | 45.5803 | -0.0412 | 4 | 0 | 19 | 68.5 |
CC1(NC2=CSC=C12)C1=NNCC1 | CC1(C2=NNCC2)Nc2cscc21 | false | CC1(C2CCCC2)CC2CCCC21 | c1scc2c1NC2C1=NNCC1 | 193.275 | 55.3484 | 1.7381 | 4 | 2 | 24 | 36.42 |
CC1=CN(CC(=O)OC1=C)C(N)=S | C=C1OC(=O)CN(C(N)=S)C=C1C | false | CC1CC(C)C(C)CC(C(C)C)C1 | C=C1C=CNCC(=O)O1 | 198.247 | 52.4804 | 0.5063 | 3 | 1 | 23 | 55.56 |
OC1C2C=C(C(=C)C12)C1=CC=NS1 | C=C1C(c2ccns2)=CC2C(O)C12 | false | CC1C(C2CCCC2)CC2C(C)C12 | C=C1C(c2ccns2)=CC2CC12 | 191.255 | 52.2178 | 1.7032 | 3 | 1 | 22 | 33.12 |
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