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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CN1NC2CC2CS1(=O)=O | CN1NC2CC2CS1(=O)=O | true | CC1CC2CC2CC1(C)C | O=S1(=O)CC2CC2NN1 | 162.214 | 36.5805 | -0.8453 | 3 | 1 | 20 | 49.41 |
C#CC1=CC2=C(C1)SN=N2 | C#CC1=Cc2nnsc2C1 | false | CCC1CC2CCCC2C1 | C1=Cc2nnsc2C1 | 148.19 | 40.423 | 1.1108 | 3 | 0 | 14 | 25.78 |
C=CC1=CN=C(OC=O)S1 | C=Cc1cnc(OC=O)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 155.178 | 38.897 | 1.3213 | 4 | 0 | 15 | 39.19 |
NC1(CS(=O)(=O)NO)CC1 | NC1(CS(=O)(=O)NO)CC1 | true | CCC(C)(C)CC1(C)CC1 | C1CC1 | 166.202 | 34.8614 | -1.2137 | 4 | 3 | 20 | 92.42 |
O=S1(=O)OCC2CC2CO1 | O=S1(=O)OCC2CC2CO1 | true | CC1(C)CCC2CC2CC1 | O=S1(=O)OCC2CC2CO1 | 164.182 | 32.4208 | -0.0859 | 4 | 0 | 18 | 52.6 |
O=S(=O)(C#N)C1C=NN=C1 | N#CS(=O)(=O)C1C=NN=C1 | false | CCC(C)(C)C1CCCC1 | C1=NN=CC1 | 157.154 | 35.3048 | -0.67892 | 5 | 0 | 13 | 82.65 |
NN=CC1OS(=O)(=O)C=C1 | NN=CC1C=CS(=O)(=O)O1 | false | CCCC1CCC(C)(C)C1 | O=S1(=O)C=CCO1 | 162.17 | 35.6122 | -0.8268 | 5 | 1 | 16 | 81.75 |
ON(C=C)C(=S)NCC#C | C#CCNC(=S)N(O)C=C | false | CCCCC(C)C(C)CC | 156.21 | 43.2562 | 0.3288 | 2 | 2 | 18 | 35.5 | |
CS(=O)(=O)NC(=O)N1CC1 | CS(=O)(=O)NC(=O)N1CC1 | true | CC(CC(C)(C)C)C1CC1 | C1CN1 | 164.186 | 34.9485 | -1.0288 | 3 | 1 | 18 | 66.25 |
S=C(NOC1CC1)N1CC1 | S=C(NOC1CC1)N1CC1 | true | CC(CCC1CC1)C1CC1 | S=C(NOC1CC1)N1CC1 | 158.226 | 41.4137 | 0.2705 | 2 | 1 | 20 | 24.27 |
O=S1(=O)NC2CC(O1)C=C2 | O=S1(=O)NC2C=CC(C2)O1 | false | CC1(C)CC2CCC(C2)C1 | O=S1(=O)NC2C=CC(C2)O1 | 161.182 | 34.4735 | -0.4519 | 3 | 1 | 17 | 55.4 |
CN(C)N1CC2CN2C1=S | CN(C)N1CC2CN2C1=S | true | CC(C)C1CC2CC2C1C | S=C1NCC2CN12 | 157.242 | 43.485 | -0.2523 | 2 | 0 | 21 | 9.49 |
CC1=NC(=O)OC(C)=C1Cl | Cc1nc(=O)oc(C)c1Cl | false | CC1CC(C)C(C)C(C)C1 | O=c1nccco1 | 159.572 | 37.257 | 1.30504 | 3 | 0 | 16 | 43.1 |
CC1=C(CCCN)N=CS1 | Cc1scnc1CCCN | false | CCCCC1CCCC1C | c1cscn1 | 156.254 | 44.2264 | 1.34282 | 3 | 1 | 22 | 38.91 |
CS(=O)(=O)OC1(CC1)C=O | CS(=O)(=O)OC1(C=O)CC1 | false | CCC1(CC(C)(C)C)CC1 | C1CC1 | 164.182 | 33.9578 | -0.3059 | 4 | 0 | 18 | 60.44 |
OCC=CC1=CNSC1=O | O=c1s[nH]cc1C=CCO | false | CCCCC1CCCC1C | O=c1cc[nH]s1 | 157.194 | 41.0595 | 0.4419 | 3 | 2 | 17 | 53.09 |
CC1NCC2NC2S1(=O)=O | CC1NCC2NC2S1(=O)=O | true | CC1CCC2CC2C1(C)C | O=S1(=O)CNCC2NC21 | 162.214 | 37.0962 | -1.3517 | 4 | 2 | 20 | 68.11 |
CCS(=O)(=O)C1CC1(C)C | CCS(=O)(=O)C1CC1(C)C | true | CCC(C)(C)C1CC1(C)C | C1CC1 | 162.254 | 41.6468 | 1.2196 | 2 | 0 | 24 | 34.14 |
O=C1CCOS(=O)(=O)C=C1 | O=C1C=CS(=O)(=O)OCC1 | false | CC1CCCC(C)(C)CC1 | O=C1C=CS(=O)(=O)OCC1 | 162.166 | 33.6358 | -0.1807 | 4 | 0 | 16 | 60.44 |
CC1=CC2=CSC(O)=C2N1 | Cc1cc2csc(O)c2[nH]1 | false | CC1CC2CCC(C)C2C1 | c1cc2cscc2[nH]1 | 153.206 | 42.5775 | 2.24342 | 2 | 2 | 17 | 36.02 |
CC(CC=C)C1=CN=CS1 | C=CCC(C)c1cncs1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 153.25 | 45.343 | 2.8227 | 2 | 0 | 21 | 12.89 |
CC(O)C1=C(N)C(Cl)=CN1 | CC(O)c1[nH]cc(Cl)c1N | false | CC(C)C1CCC(C)C1C | c1cc[nH]c1 | 160.604 | 40.8489 | 1.3036 | 2 | 3 | 19 | 62.04 |
CCC1=C(CNC)SC=C1 | CCc1ccsc1CNC | false | CCCC1CCCC1CC | c1ccsc1 | 155.266 | 46.4607 | 2.0299 | 2 | 1 | 23 | 12.03 |
OCCNC1=C(Cl)C=CS1 | OCCNc1sccc1Cl | false | CCCCC1CCCC1C | c1ccsc1 | 177.656 | 44.9045 | 1.8057 | 3 | 2 | 18 | 32.26 |
CC1CNN2C=C(Cl)C=C12 | CC1CNn2cc(Cl)cc21 | false | CC1CC2CCC(C)C2C1 | c1cc2n(c1)NCC2 | 156.616 | 42.0847 | 1.8021 | 2 | 1 | 19 | 16.96 |
O=C1CS(=O)(=O)CC2CC12 | O=C1CS(=O)(=O)CC2CC12 | true | CC1CC(C)(C)CC2CC12 | O=C1CS(=O)(=O)CC2CC12 | 160.194 | 35.2578 | -0.38 | 3 | 0 | 18 | 51.21 |
NCC1=NC2=C(CNC2)S1 | NCc1nc2c(s1)CNC2 | false | CCC1CC2CCCC2C1 | c1nc2c(s1)CNC2 | 155.226 | 40.5491 | 0.205 | 4 | 2 | 19 | 50.94 |
CC12CN1S(=O)(=O)NC2=O | CC12CN1S(=O)(=O)NC2=O | true | CC1CC(C)(C)C2CC12C | O=C1NS(=O)(=O)N2CC12 | 162.17 | 32.1735 | -1.5647 | 3 | 1 | 16 | 66.25 |
CCOS(=O)(=O)N(N)CC | CCOS(=O)(=O)N(N)CC | true | CCCC(C)(C)C(C)CC | 168.218 | 37.1132 | -0.5367 | 4 | 1 | 22 | 72.63 | |
O=CC1CC1C1=CC=CS1 | O=CC1CC1c1cccs1 | false | CCC1CC1C1CCCC1 | c1csc(C2CC2)c1 | 152.218 | 41.231 | 2.0505 | 2 | 0 | 18 | 17.07 |
CC1OS(=O)(=O)C1CCO | CC1OS(=O)(=O)C1CCO | true | CCCC1C(C)CC1(C)C | O=S1(=O)CCO1 | 166.198 | 34.9576 | -0.5141 | 4 | 1 | 20 | 63.6 |
CCNC1=C(Cl)C=C(O)N1 | CCNc1[nH]c(O)cc1Cl | false | CCCC1CC(C)CC1C | c1cc[nH]c1 | 160.604 | 41.6312 | 1.8055 | 2 | 3 | 19 | 48.05 |
COC1=C(Cl)C(Cl)=CN1C | COc1c(Cl)c(Cl)cn1C | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 180.034 | 41.985 | 2.3405 | 2 | 0 | 17 | 14.16 |
CC1=CSC(CO)=C1C=O | Cc1csc(CO)c1C=O | false | CCC1CCC(C)C1CC | c1ccsc1 | 156.206 | 40.3663 | 1.36132 | 3 | 1 | 18 | 37.3 |
C=CN1C=C(SC1=N)C#C | C#Cc1cn(C=C)c(=N)s1 | false | CCC1CC(C)C(CC)C1 | N=c1[nH]ccs1 | 150.206 | 42.4857 | 1.11087 | 3 | 1 | 16 | 28.78 |
CC=CN(C=C)S(N)(=O)=O | C=CN(C=CC)S(N)(=O)=O | false | CCCC(CC)C(C)(C)C | 162.214 | 39.9572 | 0.169 | 2 | 1 | 20 | 63.4 | |
NC1=NC=C(Cl)C(C=O)=N1 | Nc1ncc(Cl)c(C=O)n1 | false | CCC1CC(C)CCC1C | c1cncnc1 | 157.56 | 36.8419 | 0.5247 | 4 | 1 | 14 | 68.87 |
NN1C(CONC1=S)C#C | C#CC1CONC(=S)N1N | false | CCC1CCCC(C)C1C | S=C1NCCON1 | 157.198 | 40.3331 | -1.0164 | 3 | 2 | 17 | 50.52 |
CC1CCCN1C(=S)NO | CC1CCCN1C(=S)NO | true | CCC(C)C1CCCC1C | C1CCNC1 | 160.242 | 42.9222 | 0.7344 | 2 | 2 | 22 | 35.5 |
CC(=C)S(=O)(=O)C(O)CO | C=C(C)S(=O)(=O)C(O)CO | false | CCC(C)C(C)(C)C(C)C | 166.198 | 36.8264 | -0.7545 | 4 | 2 | 20 | 74.6 | |
CC#CS(=O)(=O)NCC=C | C=CCNS(=O)(=O)C#CC | false | CCCCC(C)(C)CCC | 159.21 | 40.5695 | 0.0726 | 2 | 1 | 19 | 46.17 | |
NC1=CSC(ONC=N)=C1 | N=CNOc1cc(N)cs1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 157.198 | 41.2788 | 0.82077 | 4 | 3 | 17 | 71.13 |
CC(C#C)N1C=CSC1=N | C#CC(C)n1ccsc1=N | false | CCC(C)C1CCCC1C | N=c1[nH]ccs1 | 152.222 | 41.7077 | 1.22327 | 3 | 1 | 18 | 28.78 |
ON1C2(CC2)C=CS1(=O)=O | O=S1(=O)C=CC2(CC2)N1O | false | CC1C(C)(C)CCC12CC2 | O=S1(=O)C=CC2(CC2)N1 | 161.182 | 33.6503 | 0.0673 | 3 | 1 | 17 | 57.61 |
CCN=C1SC(=O)NN1C | CCN=c1sc(=O)[nH]n1C | false | CCCC1CC(C)CC1C | N=c1[nH][nH]c(=O)s1 | 159.214 | 40.0147 | -0.3045 | 4 | 1 | 19 | 50.15 |
NC1=NC(C=CC#N)=NS1 | N#CC=Cc1nsc(N)n1 | false | CCCCC1CCC(C)C1 | c1ncsn1 | 152.182 | 38.9684 | 0.65708 | 5 | 1 | 14 | 75.59 |
OCS(=O)(=O)C(=O)CC=C | C=CCC(=O)S(=O)(=O)CO | false | CCCC(C)C(C)(C)CC | 164.182 | 35.8266 | -0.5463 | 4 | 1 | 18 | 71.44 | |
CC1C2CN2N=CS1(=O)=O | CC1C2CN2N=CS1(=O)=O | true | CC1C2CC2CCC1(C)C | O=S1(=O)C=NN2CC2C1 | 160.198 | 37.3678 | -0.5692 | 4 | 0 | 18 | 49.51 |
CC1COS(=O)(=O)OC1C | CC1COS(=O)(=O)OC1C | true | CC1CCC(C)(C)CC1C | O=S1(=O)OCCCO1 | 166.198 | 34.5828 | 0.3026 | 4 | 0 | 20 | 52.6 |
CC1=C(CN)N(O)C=C1Cl | Cc1c(Cl)cn(O)c1CN | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 160.604 | 39.2549 | 1.14592 | 3 | 2 | 19 | 51.18 |
NS(=O)(=O)CCC1COC1 | NS(=O)(=O)CCC1COC1 | true | CC(C)(C)CCC1CCC1 | C1COC1 | 165.214 | 36.9002 | -0.6886 | 3 | 1 | 21 | 69.39 |
CC(C)=COC1=NN=NS1 | CC(C)=COc1nnns1 | false | CC(C)CCC1CCCC1 | c1nnns1 | 157.198 | 37.763 | 1.2356 | 5 | 0 | 17 | 47.9 |
NC1=CS(=O)(=O)N(C1)C=N | N=CN1CC(N)=CS1(=O)=O | false | CCC1CC(C)CC1(C)C | O=S1(=O)C=CCN1 | 161.186 | 36.6799 | -0.96103 | 4 | 2 | 17 | 87.25 |
CC=C1NC(=O)S(=O)(=O)N1 | CC=C1NC(=O)S(=O)(=O)N1 | true | CCC1CC(C)C(C)(C)C1 | C=C1NC(=O)S(=O)(=O)N1 | 162.17 | 34.3442 | -0.5097 | 3 | 2 | 16 | 75.27 |
CC1=CSC=C1C(=C)C#C | C#CC(=C)c1cscc1C | false | CCC(C)C1CCCC1C | c1ccsc1 | 148.23 | 46.923 | 2.70292 | 1 | 0 | 18 | 0 |
NC1=NNC2=CSC(O)=C12 | Nc1n[nH]c2csc(O)c12 | false | CC1CCC2CCC(C)C12 | c1n[nH]c2cscc12 | 155.182 | 40.0479 | 0.9122 | 4 | 3 | 15 | 74.93 |
NCC(C#C)C1=CC=CS1 | C#CC(CN)c1cccs1 | false | CCC(CC)C1CCCC1 | c1ccsc1 | 151.234 | 44.9474 | 1.4236 | 2 | 1 | 19 | 26.02 |
CN1OC2C(N)C2NC1=S | CN1OC2C(N)C2NC1=S | true | CC1CC2C(C)C2CC1C | S=C1NOC2CC2N1 | 159.214 | 40.1331 | -1.184 | 3 | 2 | 19 | 50.52 |
CC(C(C)(C)O)S(O)(=O)=O | CC(C(C)(C)O)S(=O)(=O)O | false | CC(C(C)(C)C)C(C)(C)C | 168.214 | 37.3084 | 0.0336 | 3 | 2 | 22 | 74.6 | |
C=C1OC=CCCS1(=O)=O | C=C1OC=CCCS1(=O)=O | true | CC1CCCCCC1(C)C | C=C1OC=CCCS1(=O)=O | 160.194 | 37.7688 | 0.8064 | 3 | 0 | 18 | 43.37 |
CC1C(C)(OS1(=O)=O)C#N | CC1C(C)(C#N)OS1(=O)=O | false | CCC1(C)CC(C)(C)C1C | O=S1(=O)CCO1 | 161.182 | 33.4848 | 0.01718 | 4 | 0 | 17 | 67.16 |
CC1(CC1O)S(=O)(=O)CO | CC1(S(=O)(=O)CO)CC1O | false | CCC(C)(C)C1(C)CC1C | C1CC1 | 166.198 | 35.0344 | -1.1257 | 4 | 2 | 20 | 74.6 |
O=COC1=NC=C(S1)C#C | C#Cc1cnc(OC=O)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 153.162 | 36.741 | 0.6596 | 4 | 0 | 13 | 39.19 |
CNC(=S)N1C=CCC=N1 | CNC(=S)N1C=CCC=N1 | true | CCC(C)C1CCCCC1 | C1=CNN=CC1 | 155.226 | 45.7457 | 0.6959 | 2 | 1 | 19 | 27.63 |
NC1C=CNS(=O)(=O)C1N | NC1C=CNS(=O)(=O)C1N | true | CC1CCCC(C)(C)C1C | O=S1(=O)CCC=CN1 | 163.202 | 37.1463 | -1.9548 | 4 | 3 | 19 | 98.21 |
CNC1=C2CCOC2=CS1 | CNc1scc2c1CCO2 | false | CCC1CCC2CCCC12 | c1scc2c1CCO2 | 155.222 | 43.0647 | 1.7247 | 3 | 1 | 19 | 21.26 |
CC1CCC1ONC(N)=S | CC1CCC1ONC(N)=S | true | CC(C)CCC1CCC1C | C1CCC1 | 160.242 | 43.1921 | 0.5497 | 2 | 2 | 22 | 47.28 |
CC12NC(=S)NC1(C)C2N | CC12NC(=S)NC1(C)C2N | true | CC1CC2(C)C(C)C2(C)C1 | S=C1NC2CC2N1 | 157.242 | 43.6548 | -0.6776 | 2 | 3 | 21 | 50.08 |
NC(=O)C=CC1=NC=CS1 | NC(=O)C=Cc1nccs1 | false | CC(C)CCC1CCCC1 | c1cscn1 | 154.194 | 40.3424 | 0.6416 | 3 | 1 | 16 | 55.98 |
CN(N)S(=O)(=O)C#CCO | CN(N)S(=O)(=O)C#CCO | true | CCCCC(C)(C)C(C)C | 164.186 | 35.732 | -1.9251 | 4 | 2 | 18 | 83.63 | |
CC(=O)N1SN=C(C)C1=N | CC(=O)n1snc(C)c1=N | false | CC(C)C1CCC(C)C1C | N=c1cns[nH]1 | 157.198 | 36.9962 | 0.39259 | 5 | 1 | 17 | 58.74 |
NC(=S)NC(=C)C=CC=C | C=CC=CC(=C)NC(N)=S | false | CCCCC(C)CC(C)C | 154.238 | 48.3981 | 1.0755 | 1 | 2 | 20 | 38.05 | |
CC1=CC2=NC(=N)CN2S1 | CC1=CC2=NC(=N)CN2S1 | true | CC1CC2CC(C)CC2C1 | N=C1CN2SC=CC2=N1 | 153.21 | 43.2157 | 1.24337 | 3 | 1 | 17 | 39.45 |
CCC1=NC=CC(Cl)=C1N | CCc1nccc(Cl)c1N | false | CCC1CCCC(C)C1C | c1ccncc1 | 156.616 | 43.0374 | 1.8796 | 2 | 1 | 19 | 38.91 |
CCC1=NNC(CN)=C1Cl | CCc1n[nH]c(CN)c1Cl | false | CCC1CCC(CC)C1C | c1cn[nH]c1 | 159.62 | 40.8671 | 1.0842 | 2 | 2 | 20 | 54.7 |
CCS(=O)(=O)NN=CNC | CCS(=O)(=O)NN=CNC | true | CCCCCC(C)(C)CC | 165.218 | 40.1482 | -0.9116 | 3 | 2 | 21 | 70.56 | |
C=NN1C(=C)CNS1(=O)=O | C=NN1C(=C)CNS1(=O)=O | true | CCC1C(C)CCC1(C)C | C=C1CNS(=O)(=O)N1 | 161.186 | 37.4505 | -0.7343 | 3 | 1 | 17 | 61.77 |
NC1=C(CON=C)N=CS1 | C=NOCc1ncsc1N | false | CCCCC1CCCC1C | c1cscn1 | 157.198 | 40.8644 | 0.8575 | 5 | 1 | 17 | 60.5 |
C=COC1=NSC(C=O)=C1 | C=COc1cc(C=O)sn1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 155.178 | 38.3265 | 1.4779 | 4 | 0 | 15 | 39.19 |
C=CS(=O)(=O)OC1COC1 | C=CS(=O)(=O)OC1COC1 | true | CCC(C)(C)CC1CCC1 | C1COC1 | 164.182 | 34.8088 | -0.1249 | 4 | 0 | 18 | 52.6 |
CN(O)C(=N)S(=O)(=O)C#C | C#CS(=O)(=O)C(=N)N(C)O | false | CCC(C)(C)C(C)C(C)C | 162.17 | 35.029 | -0.75233 | 4 | 2 | 16 | 81.46 | |
CC1=NN=CC2=C1C=CS2 | Cc1nncc2sccc12 | false | CC1CCCC2CCCC12 | c1cc2cnncc2s1 | 150.206 | 42.152 | 1.99972 | 3 | 0 | 16 | 25.78 |
CC(CS(=O)(=O)C=O)C#C | C#CC(C)CS(=O)(=O)C=O | false | CCC(C)CC(C)(C)CC | 160.194 | 38.5343 | -0.1393 | 3 | 0 | 18 | 51.21 | |
OC1=CNC2=C1SC(=N)N2 | N=c1[nH]c2[nH]cc(O)c2s1 | false | CC1CC2CCC(C)C2C1 | N=c1[nH]c2[nH]ccc2s1 | 155.182 | 38.0459 | 0.74257 | 3 | 4 | 15 | 75.66 |
CC(C=CNC(N)=S)C#C | C#CC(C)C=CNC(N)=S | false | CCC(C)CCCC(C)C | 154.238 | 47.0581 | 0.6026 | 1 | 2 | 20 | 38.05 | |
CC#CC#CS(=O)(=O)NO | CC#CC#CS(=O)(=O)NO | true | CCCCCC(C)(C)CC | 159.166 | 35.068 | -0.7208 | 3 | 2 | 15 | 66.4 | |
CC(CC1=NN=NS1)C#N | CC(C#N)Cc1nnns1 | false | CCC(C)CC1CCCC1 | c1nnns1 | 154.198 | 36.185 | 0.63528 | 5 | 0 | 16 | 62.46 |
CC#CCC1CNC(=S)N1 | CC#CCC1CNC(=S)N1 | true | CCCCC1CCC(C)C1 | S=C1NCCN1 | 154.238 | 45.5914 | 0.2461 | 1 | 2 | 20 | 24.06 |
COC1CCC2=NSC=C12 | COC1CCc2nscc21 | false | CCC1CCC2CCCC12 | c1snc2c1CCC2 | 155.222 | 40.185 | 1.7768 | 3 | 0 | 19 | 22.12 |
CC1(C)C=CS(=O)(=O)C=C1 | CC1(C)C=CS(=O)(=O)C=C1 | true | CC1(C)CCC(C)(C)CC1 | O=S1(=O)C=CCC=C1 | 158.222 | 40.9808 | 1.4684 | 2 | 0 | 20 | 34.14 |
C=CC1=NSC(=N1)C1CN1 | C=Cc1nsc(C2CN2)n1 | false | CCC1CCC(C2CC2)C1 | c1nsc(C2CN2)n1 | 153.21 | 40.7437 | 0.8254 | 4 | 1 | 17 | 47.72 |
COC1=C2OC=NC2=CS1 | COc1scc2ncoc12 | false | CCC1CCC2CCCC12 | c1nc2cscc2o1 | 155.178 | 38.438 | 1.8979 | 4 | 0 | 15 | 35.26 |
NC1CCC1N(O)C(N)=S | NC(=S)N(O)C1CCC1N | false | CC(C)C(C)C1CCC1C | C1CCC1 | 161.23 | 41.4083 | -0.5891 | 3 | 3 | 21 | 75.51 |
CN(CC#N)C1=CC=NS1 | CN(CC#N)c1ccns1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 153.21 | 40.997 | 1.10288 | 4 | 0 | 17 | 39.92 |
OC1=C(CC2CC2)C=CS1 | Oc1sccc1CC1CC1 | false | CC1CCCC1CC1CC1 | c1cc(CC2CC2)cs1 | 154.234 | 42.4118 | 2.4062 | 2 | 1 | 20 | 20.23 |
CC1=C(SN=C1)C(=C)CO | C=C(CO)c1sncc1C | false | CCC(C)C1CCCC1C | c1cnsc1 | 155.222 | 42.9708 | 1.45702 | 3 | 1 | 19 | 33.12 |
NCC1(CCC1)S(N)(=O)=O | NCC1(S(N)(=O)=O)CCC1 | false | CCC1(C(C)(C)C)CCC1 | C1CCC1 | 164.23 | 38.7436 | -0.8437 | 3 | 2 | 22 | 86.18 |
CC(C)(C)C1=NNC(=N)S1 | CC(C)(C)c1n[nH]c(=N)s1 | false | CC1CCC(C(C)(C)C)C1 | N=c1[nH]ncs1 | 157.242 | 41.0194 | 1.24817 | 3 | 2 | 21 | 52.53 |
CNC(=S)N(O)C(=N)C#C | C#CC(=N)N(O)C(=S)NC | false | CCC(C)C(C)C(C)CC | 157.198 | 41.8429 | -0.20763 | 3 | 3 | 17 | 59.35 | |
C1COCC2=C(C1)SC=N2 | c1nc2c(s1)CCCOC2 | false | C1CCC2CCCC2CC1 | c1nc2c(s1)CCCOC2 | 155.222 | 40.091 | 1.6059 | 3 | 0 | 19 | 22.12 |
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