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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CNC1=C(Cl)C(N)=C(C)N1 | CNc1[nH]c(C)c(N)c1Cl | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 159.62 | 44.4988 | 1.60042 | 2 | 3 | 20 | 53.84 |
O=CC1NS(=O)(=O)CC=C1 | O=CC1C=CCS(=O)(=O)N1 | false | CCC1CCCC(C)(C)C1 | O=S1(=O)CC=CCN1 | 161.182 | 35.9145 | -0.9569 | 3 | 1 | 17 | 63.24 |
O=S1(=O)CC2CCC(C2)N1 | O=S1(=O)CC2CCC(C2)N1 | true | CC1(C)CC2CCC(C2)C1 | O=S1(=O)CC2CCC(C2)N1 | 161.226 | 38.0515 | 0.0881 | 2 | 1 | 21 | 46.17 |
CC1CC1NC(=S)N1CC1 | CC1CC1NC(=S)N1CC1 | true | CC(CC1CC1C)C1CC1 | S=C(NC1CC1)N1CC1 | 156.254 | 44.8757 | 0.5849 | 1 | 1 | 22 | 15.04 |
CC(=C)CC1=C(N)SN=N1 | C=C(C)Cc1nnsc1N | false | CC(C)CC1CCCC1C | c1csnn1 | 155.226 | 42.8394 | 1.2389 | 4 | 1 | 19 | 51.8 |
CNC1=C(Cl)C=C(C)N1O | CNc1c(Cl)cc(C)n1O | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 160.604 | 40.9102 | 1.72892 | 3 | 2 | 19 | 37.19 |
CC1COC(=C)NS1(=O)=O | C=C1NS(=O)(=O)C(C)CO1 | false | CC1CCC(C)C(C)(C)C1 | C=C1NS(=O)(=O)CCO1 | 163.198 | 36.6095 | -0.2043 | 3 | 1 | 19 | 55.4 |
COC1=C(N)C(C)=C(C)S1 | COc1sc(C)c(C)c1N | false | CCC1CC(C)C(C)C1C | c1ccsc1 | 157.238 | 44.7574 | 1.95574 | 3 | 1 | 21 | 35.25 |
C=C(CC=O)C1=NSN=N1 | C=C(CC=O)c1nnsn1 | false | CCCC(C)C1CCCC1 | c1nnsn1 | 155.182 | 37.419 | 0.5353 | 5 | 0 | 15 | 55.74 |
ClC1=COC=C1NCC#C | C#CCNc1cocc1Cl | false | CCCCC1CCCC1C | c1ccoc1 | 155.584 | 41.0407 | 1.9781 | 2 | 1 | 16 | 25.17 |
NS(=O)(=O)N1C2CC1CC2 | NS(=O)(=O)N1C2CCC1C2 | false | CC(C)(C)C1C2CCC1C2 | C1CC2CC1N2 | 162.214 | 36.3732 | -0.5734 | 2 | 1 | 20 | 63.4 |
CN(C)C1=NC(N)=C(O)S1 | CN(C)c1nc(N)c(O)s1 | false | CC(C)C1CC(C)C(C)C1 | c1cscn1 | 159.214 | 42.5182 | 0.4969 | 5 | 2 | 19 | 62.38 |
CC1=CSN=C1C(N)C#C | C#CC(N)c1nscc1C | false | CCC(C)C1CCCC1C | c1cnsc1 | 152.222 | 42.6124 | 1.08452 | 3 | 1 | 18 | 38.91 |
CC(=CC(N)=N)S(N)(=O)=O | CC(=CC(=N)N)S(N)(=O)=O | false | CC(C)CC(C)C(C)(C)C | 163.202 | 38.7783 | -0.88533 | 3 | 3 | 19 | 110.03 | |
NC(=N)S(=O)(=O)CC1CO1 | N=C(N)S(=O)(=O)CC1CO1 | false | CC(C)C(C)(C)CC1CC1 | C1CO1 | 164.186 | 35.4409 | -1.30653 | 4 | 2 | 18 | 96.54 |
CC1COC(=O)CS1(=O)=O | CC1COC(=O)CS1(=O)=O | true | CC1CCC(C)C(C)(C)C1 | O=C1CS(=O)(=O)CCO1 | 164.182 | 34.2078 | -0.6535 | 4 | 0 | 18 | 60.44 |
N=C1SN2CC(C=O)C2=N1 | N=c1nc2n(s1)CC2C=O | false | CCC1CC2CC(C)CC12 | N=c1nc2n(s1)CC2 | 155.182 | 34.7637 | -0.27983 | 5 | 1 | 15 | 58.74 |
CC=CC1=C(C=C)N=CS1 | C=Cc1ncsc1C=CC | false | CCCC1CCCC1CC | c1cscn1 | 151.234 | 46.913 | 2.8192 | 2 | 0 | 19 | 12.89 |
CC(C)(C=O)S(=O)(=O)C#C | C#CS(=O)(=O)C(C)(C)C=O | false | CCC(C)(C)C(C)(C)CC | 160.194 | 37.8958 | -0.0306 | 3 | 0 | 18 | 51.21 | |
CC1CCC2=C1C=C(O)S2 | CC1CCc2sc(O)cc21 | false | CC1CC2CCC(C)C2C1 | c1cc2c(s1)CCC2 | 154.234 | 42.7198 | 2.5034 | 2 | 1 | 20 | 20.23 |
N=C1SNC2=C1NCCC2 | N=c1s[nH]c2c1NCCC2 | false | CC1CCC2CCCCC12 | N=c1s[nH]c2c1NCCC2 | 155.226 | 41.3351 | 0.91377 | 3 | 3 | 19 | 51.67 |
CC(C)C1=C(O)C=C(C)S1 | Cc1cc(O)c(C(C)C)s1 | false | CC1CC(C)C(C(C)C)C1 | c1ccsc1 | 156.25 | 44.8098 | 2.88552 | 2 | 1 | 22 | 20.23 |
OC1=CSC=C1CCC#N | N#CCCc1cscc1O | false | CCCCC1CCCC1C | c1ccsc1 | 153.206 | 39.9178 | 1.90988 | 3 | 1 | 17 | 44.02 |
CC12CC(OC1=O)S2(=O)=O | CC12CC(OC1=O)S2(=O)=O | true | CC1CC2CC1(C)C2(C)C | O=C1OC2CC1S2(=O)=O | 162.166 | 31.8218 | -0.5535 | 4 | 0 | 16 | 60.44 |
C=NN1C=CC2=C1C=CS2 | C=Nn1ccc2sccc21 | false | CCC1CCC2CCCC12 | c1cc2sccc2[nH]1 | 150.206 | 44.762 | 2.1665 | 3 | 0 | 16 | 17.29 |
C=C1OCC2=C1NSC2=O | C=C1OCc2c1[nH]sc2=O | false | CC1CCC2C(C)CCC12 | C=C1OCc2c1[nH]sc2=O | 155.178 | 38.7627 | 0.9373 | 3 | 1 | 15 | 42.09 |
COCC1=C(CN)SC=N1 | COCc1ncsc1CN | false | CCCC1CCCC1CC | c1cscn1 | 158.226 | 40.7184 | 0.7482 | 4 | 1 | 20 | 48.14 |
OCC1NC(=S)NC11CC1 | OCC1NC(=S)NC12CC2 | false | CCC1CC(C)CC12CC2 | S=C1NCC2(CC2)N1 | 158.226 | 41.7082 | -0.6424 | 2 | 3 | 20 | 44.29 |
CCC(=O)C1=CNSC1=O | CCC(=O)c1c[nH]sc1=O | false | CCC(C)C1CCCC1C | O=c1cc[nH]s1 | 157.194 | 39.5612 | 1.0291 | 3 | 1 | 17 | 49.93 |
CC1CC2=NNSC2=NO1 | CC1CC2=NNSC2=NO1 | true | CC1CCC2CCCC2C1 | C1CC2=NNSC2=NO1 | 157.198 | 40.7607 | 0.7161 | 5 | 1 | 17 | 45.98 |
CCOCOC1=CSC=C1 | CCOCOc1ccsc1 | false | CCCCCC1CCCC1 | c1ccsc1 | 158.222 | 41.44 | 2.1209 | 3 | 0 | 20 | 18.46 |
O=S1(=O)CC2OC1CCO2 | O=S1(=O)CC2OCCC1O2 | false | CC1(C)CC2CCCC1C2 | O=S1(=O)CC2OCCC1O2 | 164.182 | 33.0168 | -0.4961 | 4 | 0 | 18 | 52.6 |
C=C1C=CC2=CSC(=N)N12 | C=c1ccc2csc(=N)n12 | false | CC1CCC2CCC(C)C12 | C=c1ccc2csc(=N)n12 | 150.206 | 41.8687 | 0.60947 | 3 | 1 | 16 | 28.26 |
O=S1(=O)CC2CC2(O1)C#C | C#CC12CC1CS(=O)(=O)O2 | false | CCC12CC1CC(C)(C)C2 | O=S1(=O)CC2CC2O1 | 158.178 | 34.5428 | -0.2617 | 3 | 0 | 16 | 43.37 |
ON1C2CC2N(C=N)C1=S | N=CN1C(=S)N(O)C2CC21 | false | CCC1C(C)C(C)C2CC12 | S=C1NC2CC2N1 | 157.198 | 39.0392 | 0.02607 | 3 | 2 | 17 | 50.56 |
CC1C(O)C(O)CS1(=O)=O | CC1C(O)C(O)CS1(=O)=O | true | CC1CC(C)(C)C(C)C1C | O=S1(=O)CCCC1 | 166.198 | 35.2624 | -1.4749 | 4 | 2 | 20 | 74.6 |
CC1CNC2CC2S1(=O)=O | CC1CNC2CC2S1(=O)=O | true | CC1CCC2CC2C1(C)C | O=S1(=O)CCNC2CC21 | 161.226 | 38.5775 | -0.4662 | 3 | 1 | 21 | 46.17 |
NN=C1CNC2=C1C=CS2 | NN=C1CNc2sccc21 | false | CCC1CCC2CCCC12 | N=C1CNc2sccc21 | 153.21 | 43.5331 | 0.8364 | 4 | 2 | 17 | 50.41 |
CNCC1C(C)OS1(=O)=O | CNCC1C(C)OS1(=O)=O | true | CCCC1C(C)CC1(C)C | O=S1(=O)CCO1 | 165.214 | 37.1815 | -0.6771 | 4 | 1 | 21 | 55.4 |
O=C(CC#C)C1=NC=NS1 | C#CCC(=O)c1ncns1 | false | CCCC(C)C1CCCC1 | c1ncsn1 | 152.178 | 37.6895 | 0.7441 | 4 | 0 | 14 | 42.85 |
CNCCC1=COC=C1Cl | CNCCc1cocc1Cl | false | CCCCC1CCCC1C | c1ccoc1 | 159.616 | 41.3487 | 1.6949 | 2 | 1 | 20 | 25.17 |
NN1CC=CCOS1(=O)=O | NN1CC=CCOS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)NCC=CCO1 | 164.186 | 34.9052 | -1.0067 | 4 | 1 | 18 | 72.63 |
CC=C(C)C1=NSC=C1C | CC=C(C)c1nscc1C | false | CCC(C)C1CCCC1C | c1cnsc1 | 153.25 | 46.176 | 2.87472 | 2 | 0 | 21 | 12.89 |
CC(=C)C(N)CNC(N)=S | C=C(C)C(N)CNC(N)=S | false | CC(C)CCC(C)C(C)C | 159.258 | 47.5775 | -0.277 | 2 | 3 | 23 | 64.07 | |
NCC1(CC1)NS(N)(=O)=O | NCC1(NS(N)(=O)=O)CC1 | false | CCC1(CC(C)(C)C)CC1 | C1CC1 | 165.218 | 37.2623 | -1.7292 | 3 | 3 | 21 | 98.21 |
CCN=C1NC=C(NC)S1 | CCN=c1[nH]cc(NC)s1 | false | CCCC1CCC(CC)C1 | N=c1[nH]ccs1 | 157.242 | 44.3204 | 1.0385 | 3 | 2 | 21 | 40.18 |
NC1C2CCN2NS1(=O)=O | NC1C2CCN2NS1(=O)=O | true | CC1C2CCC2CC1(C)C | O=S1(=O)CC2CCN2N1 | 163.202 | 35.1419 | -1.8065 | 4 | 2 | 19 | 75.43 |
CCCS(=O)(=O)NOCC | CCCS(=O)(=O)NOCC | true | CCCCC(C)(C)CCC | 167.23 | 38.8395 | 0.2673 | 3 | 1 | 23 | 55.4 | |
CC=C(C)C1=C(N)SC=C1 | CC=C(C)c1ccsc1N | false | CCC(C)C1CCCC1C | c1ccsc1 | 153.25 | 48.0564 | 2.7535 | 2 | 1 | 21 | 26.02 |
CC=CC1=CN=C(CN)S1 | CC=Cc1cnc(CN)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 154.238 | 44.7134 | 1.6349 | 3 | 1 | 20 | 38.91 |
CC1CC2=C(N)SC(=O)N12 | CC1Cc2c(N)sc(=O)n21 | false | CC1CC(C)C2C(C)CC12 | O=c1scc2n1CC2 | 156.21 | 41.4064 | 0.6091 | 4 | 1 | 18 | 48.02 |
S=C(NNC1CC1)N1CC1 | S=C(NNC1CC1)N1CC1 | true | CC(CCC1CC1)C1CC1 | S=C(NNC1CC1)N1CC1 | 157.242 | 43.4644 | -0.1565 | 2 | 2 | 21 | 27.07 |
CCNC(=O)C1=NC=NS1 | CCNC(=O)c1ncns1 | false | CCCC(C)C1CCCC1 | c1ncsn1 | 157.198 | 37.9162 | 0.2878 | 4 | 1 | 17 | 54.88 |
O=S1(=O)C=CC(=C1)C1CO1 | O=S1(=O)C=CC(C2CO2)=C1 | false | CC1(C)CCC(C2CC2)C1 | O=S1(=O)C=CC(C2CO2)=C1 | 158.178 | 35.8828 | 0.2112 | 3 | 0 | 16 | 46.67 |
CC(N)C(C#C)S(N)(=O)=O | C#CC(C(C)N)S(N)(=O)=O | false | CCC(C(C)C)C(C)(C)C | 162.214 | 39.3776 | -1.3761 | 3 | 2 | 20 | 86.18 | |
CC1=C2C=C(O)SC2=CS1 | Cc1scc2sc(O)cc12 | false | CC1CC2CCC(C)C2C1 | c1cc2cscc2s1 | 170.258 | 46.1038 | 2.97682 | 3 | 1 | 16 | 20.23 |
CCCC1=C2CCC2=NS1 | CCCc1snc2c1CC2 | false | CCCC1CCC2CCC12 | c1snc2c1CC2 | 153.25 | 43.517 | 2.1942 | 2 | 0 | 21 | 12.89 |
OC(=O)C1=CC=C(Cl)C=N1 | O=C(O)c1ccc(Cl)cn1 | false | CC1CCC(C(C)C)CC1 | c1ccncc1 | 157.556 | 36.2063 | 1.4332 | 2 | 1 | 14 | 50.19 |
NCCNC1=CC(O)=CS1 | NCCNc1cc(O)cs1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 158.226 | 43.5279 | 0.8243 | 4 | 3 | 20 | 58.28 |
COC1=CSC2=C1OC=N2 | COc1csc2ncoc12 | false | CCC1CCC2CCCC12 | c1nc2sccc2o1 | 155.178 | 38.438 | 1.8979 | 4 | 0 | 15 | 35.26 |
CN1SC(=NC1=NO)C#C | C#Cc1nc(=NO)n(C)s1 | false | CCC1CC(C)C(CC)C1 | N=c1ncs[nH]1 | 155.182 | 36.3695 | -0.2472 | 5 | 1 | 15 | 50.41 |
CCN=CN1C=CC(Cl)=C1 | CCN=Cn1ccc(Cl)c1 | false | CCCCC1CCC(C)C1 | c1cc[nH]c1 | 156.616 | 43.873 | 2.0378 | 2 | 0 | 19 | 17.29 |
NC(=N)C#CS(=O)(=O)C#C | C#CS(=O)(=O)C#CC(=N)N | false | CCC(C)(C)CCC(C)C | 156.166 | 37.4429 | -1.11123 | 3 | 2 | 14 | 84.01 | |
NC1C(NS1(=O)=O)C1CN1 | NC1C(C2CN2)NS1(=O)=O | false | CC1C(C2CC2)CC1(C)C | O=S1(=O)CC(C2CN2)N1 | 163.202 | 35.6096 | -2.4554 | 4 | 3 | 19 | 94.13 |
O=S1(=O)CC=COC1C#C | C#CC1OC=CCS1(=O)=O | false | CCC1CCCCC1(C)C | O=S1(=O)CC=COC1 | 158.178 | 36.6328 | -0.0956 | 3 | 0 | 16 | 43.37 |
CC1C2C3CN3NC(=S)N12 | CC1C2C3CN3NC(=S)N12 | true | CC1CC2CC2C2C(C)C12 | S=C1NN2CC2C2CN12 | 155.226 | 41.3167 | -0.4536 | 2 | 1 | 19 | 18.05 |
NC1=CC(Cl)=CC(=O)N=C1 | Nc1cnc(=O)cc(Cl)c1 | false | CC1CCC(C)CC(C)C1 | O=c1cccccn1 | 156.572 | 39.9294 | 0.6774 | 3 | 1 | 15 | 55.98 |
ClC1=COC=C1OCC#C | C#CCOc1cocc1Cl | false | CCCCC1CCCC1C | c1ccoc1 | 156.568 | 38.046 | 1.945 | 2 | 0 | 15 | 22.37 |
CN(C)C1=C(N)C(O)=CS1 | CN(C)c1scc(O)c1N | false | CC(C)C1CCC(C)C1C | c1ccsc1 | 158.226 | 44.7232 | 1.1019 | 4 | 2 | 20 | 49.49 |
[O-][N+](=O)C1=NN=CC=C1Cl | O=[N+]([O-])c1nnccc1Cl | false | CC(C)C1CCCCC1C | c1ccnnc1 | 159.532 | 33.6964 | 1.0382 | 4 | 0 | 12 | 68.92 |
CCC1C(=C)C=CS1(=O)=O | C=C1C=CS(=O)(=O)C1CC | false | CCC1C(C)CCC1(C)C | C=C1C=CS(=O)(=O)C1 | 158.222 | 41.2788 | 1.2633 | 2 | 0 | 20 | 34.14 |
CC1=C(Cl)C=CN=C1CO | Cc1c(Cl)ccnc1CO | false | CCC1CCCC(C)C1C | c1ccncc1 | 157.6 | 39.9068 | 1.53572 | 2 | 1 | 18 | 33.12 |
O=S1(=O)OC=CC1CC#C | C#CCC1C=COS1(=O)=O | false | CCCC1CCCC1(C)C | O=S1(=O)CC=CO1 | 158.178 | 36.3828 | 0.252 | 3 | 0 | 16 | 43.37 |
CCCOS(=O)(=O)N(C)N | CCCOS(=O)(=O)N(C)N | true | CCCCC(C)(C)C(C)C | 168.218 | 37.1132 | -0.5367 | 4 | 1 | 22 | 72.63 | |
NC(=S)NC1=CCOCC1 | NC(=S)NC1=CCOCC1 | true | CC(C)CC1CCCCC1 | C1=CCOCC1 | 158.226 | 43.4401 | 0.1238 | 2 | 2 | 20 | 47.28 |
CC1=NSC(=C1)C(=C)C#C | C#CC(=C)c1cc(C)ns1 | false | CCC(C)C1CCC(C)C1 | c1cnsc1 | 149.218 | 44.718 | 2.09792 | 2 | 0 | 17 | 12.89 |
CCC(CN)S(=O)(=O)NC | CCC(CN)S(=O)(=O)NC | true | CCC(CC)C(C)(C)CC | 166.246 | 41.1129 | -0.7271 | 3 | 2 | 24 | 72.19 | |
NC12CNC1S(=O)(=O)NC2 | NC12CNC1S(=O)(=O)NC2 | true | CC1(C)CCC2(C)CCC12 | O=S1(=O)NCC2CNC21 | 163.202 | 35.6316 | -2.4538 | 4 | 3 | 19 | 84.22 |
COC1=NNCCS1(=O)=O | COC1=NNCCS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)C=NNCC1 | 164.186 | 36.2335 | -1.0782 | 5 | 1 | 18 | 67.76 |
NCCC1CNS(=O)(=O)O1 | NCCC1CNS(=O)(=O)O1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)NCCO1 | 166.202 | 35.4669 | -1.4316 | 4 | 2 | 20 | 81.42 |
NC(=S)NNC1CC1C=C | C=CC1CC1NNC(N)=S | false | CCC1CC1CCC(C)C | C1CC1 | 157.242 | 45.1488 | -0.1013 | 2 | 3 | 21 | 50.08 |
CC1=C2CN=CN2C(=N)S1 | Cc1sc(=N)n2c1CN=C2 | false | CC1CC(C)C2CCCC12 | N=c1scc2n1C=NC2 | 153.21 | 40.4947 | 0.72749 | 4 | 1 | 17 | 41.14 |
CC(O)CC1COS1(=O)=O | CC(O)CC1COS1(=O)=O | true | CC(C)CC1CCC1(C)C | O=S1(=O)CCO1 | 166.198 | 34.9576 | -0.5141 | 4 | 1 | 20 | 63.6 |
O=CC(C#C)C1=CN=NS1 | C#CC(C=O)c1cnns1 | false | CCC(CC)C1CCCC1 | c1csnn1 | 152.178 | 37.547 | 0.4538 | 4 | 0 | 14 | 42.85 |
CN=C1N(SC=C1Cl)C=N | CN=c1c(Cl)csn1C=N | false | CCC1CCC(C)C1CC | N=c1ccs[nH]1 | 175.644 | 42.9877 | 1.18867 | 4 | 1 | 16 | 41.14 |
NC(C#C)C1=C(O)C=NS1 | C#CC(N)c1sncc1O | false | CCC(C)C1CCCC1C | c1cnsc1 | 154.194 | 39.5402 | 0.4817 | 4 | 2 | 16 | 59.14 |
CC(=CC1CN1)S(C)(=O)=O | CC(=CC1CN1)S(C)(=O)=O | true | CC(CC1CC1)C(C)(C)C | C1CN1 | 161.226 | 40.3915 | -0.0934 | 3 | 1 | 21 | 56.08 |
CCC(N(C)C)S(N)(=O)=O | CCC(N(C)C)S(N)(=O)=O | true | CCC(C(C)C)C(C)(C)C | 166.246 | 40.8732 | -0.4274 | 3 | 1 | 24 | 63.4 | |
CN1C(CC#N)CS1(=O)=O | CN1C(CC#N)CS1(=O)=O | true | CCCC1CC(C)(C)C1C | O=S1(=O)CCN1 | 160.198 | 35.5678 | -0.45612 | 3 | 0 | 18 | 61.17 |
NC1=C2CC(=O)C2=C(N)S1 | Nc1sc(N)c2c1CC2=O | false | CC1CC(C)C2C(C)CC12 | O=C1Cc2cscc21 | 154.194 | 41.1783 | 0.6513 | 4 | 2 | 16 | 69.11 |
CC1C(C#N)N1S(C)(=O)=O | CC1C(C#N)N1S(C)(=O)=O | true | CCC1C(C)C1C(C)(C)C | C1CN1 | 160.198 | 35.5458 | -0.45772 | 3 | 0 | 18 | 60.94 |
CC1CC1(CO)S(O)(=O)=O | CC1CC1(CO)S(=O)(=O)O | false | CCC1(C(C)(C)C)CC1C | C1CC1 | 166.198 | 35.1464 | -0.3549 | 3 | 2 | 20 | 74.6 |
C=CC1=C(N=NS1)N1CC1 | C=Cc1snnc1N1CC1 | false | CCC1CCCC1C1CC1 | c1snnc1N1CC1 | 153.21 | 42.213 | 1.0011 | 4 | 0 | 17 | 28.79 |
OC1=CC2=C(S1)N=CC2=C | C=C1C=Nc2sc(O)cc21 | false | CC1CC2CCC(C)C2C1 | C=C1C=Nc2sccc21 | 151.19 | 43.1698 | 2.1828 | 3 | 1 | 15 | 32.59 |
CC1CC1(C)S(=O)(=O)C#N | CC1CC1(C)S(=O)(=O)C#N | true | CCC(C)(C)C1(C)CC1C | C1CC1 | 159.21 | 36.7188 | 0.68078 | 3 | 0 | 19 | 57.93 |
NC1=NC=CC(Cl)=C1C=C | C=Cc1c(Cl)ccnc1N | false | CCC1C(C)CCCC1C | c1ccncc1 | 154.6 | 43.7504 | 1.9602 | 2 | 1 | 17 | 38.91 |
NC1=C(SN=C1C#C)C=C | C#Cc1nsc(C=C)c1N | false | CCC1CCC(CC)C1C | c1cnsc1 | 150.206 | 44.5524 | 1.3496 | 3 | 1 | 16 | 38.91 |
CNN1C=C(Cl)C(=O)N1C | CNn1cc(Cl)c(=O)n1C | false | CCC1CC(C)C(C)C1C | O=c1cc[nH][nH]1 | 161.592 | 39.9677 | 0.0135 | 4 | 1 | 18 | 38.96 |
CC1OC1C1=C(N)C=CS1 | CC1OC1c1sccc1N | false | CC1CCCC1C1CC1C | c1csc(C2CO2)c1 | 155.222 | 42.0194 | 1.7901 | 3 | 1 | 19 | 38.55 |
C=C1CNNS(=O)(=O)OC1 | C=C1CNNS(=O)(=O)OC1 | true | CC1CCCC(C)(C)CC1 | C=C1CNNS(=O)(=O)OC1 | 164.186 | 35.1502 | -1.0882 | 4 | 2 | 18 | 67.43 |
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