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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
NC1=CS(=O)(=O)C=CCC1 | NC1=CS(=O)(=O)C=CCC1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)C=CCCC=C1 | 159.21 | 39.5642 | 0.5088 | 3 | 1 | 19 | 60.16 |
NC1=CC2=C(S1)C=COC2 | Nc1cc2c(s1)C=COC2 | false | CC1CC2CCCCC2C1 | C1=Cc2sccc2CO1 | 153.206 | 42.5544 | 1.8312 | 3 | 1 | 17 | 35.25 |
CC1CS(=O)(=O)C(N1)=NO | CC1CS(=O)(=O)C(=NO)N1 | false | CCC1CC(C)CC1(C)C | N=C1NCCS1(=O)=O | 164.186 | 35.606 | -0.8619 | 4 | 2 | 18 | 78.76 |
C#CC1=NSN=C1N1CC1 | C#Cc1nsnc1N1CC1 | false | CCC1CCCC1C1CC1 | c1nsnc1N1CC1 | 151.194 | 40.057 | 0.3394 | 4 | 0 | 15 | 28.79 |
CS(=O)(=O)NCC(N)CO | CS(=O)(=O)NCC(N)CO | true | CCC(C)CCC(C)(C)C | 168.218 | 37.9077 | -2.1448 | 4 | 3 | 22 | 92.42 | |
CC1=C2NC(=O)SC2=CS1 | Cc1scc2sc(=O)[nH]c12 | false | CC1CC2CCC(C)C2C1 | O=c1[nH]c2cscc2s1 | 171.246 | 45.0597 | 1.95952 | 3 | 1 | 15 | 32.86 |
NCCC1=CSN=C1C=C | C=Cc1nscc1CCN | false | CCCC1CCCC1CC | c1cnsc1 | 154.238 | 44.9634 | 1.2873 | 3 | 1 | 20 | 38.91 |
CC1NS(=O)(=O)C1(O)C=C | C=CC1(O)C(C)NS1(=O)=O | false | CCC1(C)C(C)CC1(C)C | O=S1(=O)CCN1 | 163.198 | 36.6643 | -0.8175 | 3 | 2 | 19 | 66.4 |
N=C1NCC2=C(O1)C=CS2 | N=C1NCc2sccc2O1 | false | CC1CCC2CCCC2C1 | N=C1NCc2sccc2O1 | 154.194 | 39.5134 | 1.16487 | 3 | 2 | 16 | 45.11 |
S1C=C2C(=C1)C1=CSC=C21 | c1scc2c1-c1cscc1-2 | false | C1CC2C(C1)C1CCCC21 | c1scc2c1-c1cscc1-2 | 164.254 | 46.626 | 3.457 | 2 | 0 | 14 | 0 |
O=S1(=O)CC2CC(O1)C=C2 | O=S1(=O)CC2C=CC(C2)O1 | false | CC1(C)CC2CCC(C2)C1 | O=S1(=O)CC2C=CC(C2)O1 | 160.194 | 35.9068 | 0.2911 | 3 | 0 | 18 | 43.37 |
CC=CC=CS(=O)(=O)C=O | CC=CC=CS(=O)(=O)C=O | true | CCCCCC(C)(C)CC | 160.194 | 39.6243 | 0.6812 | 3 | 0 | 18 | 51.21 | |
COC(OC)C1=NC=CS1 | COC(OC)c1nccs1 | false | CCC(CC)C1CCCC1 | c1cscn1 | 159.21 | 38.873 | 1.4345 | 4 | 0 | 19 | 31.35 |
CC1(C)CN=CNS1(=O)=O | CC1(C)CN=CNS1(=O)=O | true | CC1(C)CCCCC1(C)C | O=S1(=O)CCN=CN1 | 162.214 | 39.4935 | -0.2737 | 3 | 1 | 20 | 58.53 |
CC(=C)C(=O)C1=CC=CS1 | C=C(C)C(=O)c1cccs1 | false | CC(C)C(C)C1CCCC1 | c1ccsc1 | 152.218 | 43.4635 | 2.5069 | 2 | 0 | 18 | 17.07 |
CN=C1CS(=O)(=O)C(=O)N1 | CN=C1CS(=O)(=O)C(=O)N1 | true | CCC1CC(C)C(C)(C)C1 | N=C1CS(=O)(=O)C(=O)N1 | 162.17 | 35.6775 | -0.8473 | 4 | 1 | 16 | 75.6 |
CC1C2NC(=S)NC(=C)C12 | C=C1NC(=S)NC2C(C)C12 | false | CC1CC(C)C2C(C)C2C1 | C=C1NC(=S)NC2CC12 | 154.238 | 44.4514 | 0.6123 | 1 | 2 | 20 | 24.06 |
CC1=NC(CCC=C)=CS1 | C=CCCc1csc(C)n1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 153.25 | 45.369 | 2.57012 | 2 | 0 | 21 | 12.89 |
CC=C1CC(=C)S(=O)(=O)O1 | C=C1CC(=CC)OS1(=O)=O | false | CCC1CC(C)C(C)(C)C1 | C=C1CC(=C)S(=O)(=O)O1 | 160.194 | 37.5188 | 1.154 | 3 | 0 | 18 | 43.37 |
C1OC1C1=C2NCC2=CS1 | c1sc(C2CO2)c2c1CN2 | false | C1CC1C1CCC2CCC21 | c1sc(C2CO2)c2c1CN2 | 153.206 | 40.3387 | 1.7449 | 3 | 1 | 17 | 24.56 |
N1C2C=CC3=C(N=CS3)C12 | C1=CC2NC2c2ncsc21 | false | C1CC2CCC3CC3C2C1 | C1=CC2NC2c2ncsc21 | 150.206 | 40.8127 | 1.1828 | 3 | 1 | 16 | 34.83 |
CN(C(C)=N)C1=NC=CS1 | CC(=N)N(C)c1nccs1 | false | CC(C)C(C)C1CCCC1 | c1cscn1 | 155.226 | 43.9177 | 1.57647 | 3 | 1 | 19 | 39.98 |
CN1C(=O)NC=C(Cl)C1=N | Cn1c(=O)[nH]cc(Cl)c1=N | false | CC1CCC(C)C(C)C1C | N=c1cc[nH]c(=O)[nH]1 | 159.576 | 36.8984 | -0.15373 | 3 | 2 | 16 | 61.64 |
CN1C2C(N)C2CNC1=S | CN1C(=S)NCC2C(N)C21 | false | CC1CCC2C(C)C2C1C | S=C1NCC2CC2N1 | 157.242 | 43.6171 | -0.868 | 2 | 2 | 21 | 41.29 |
CC1C2CN2C(=O)S1(=O)=O | CC1C2CN2C(=O)S1(=O)=O | true | CC1C2CC2C(C)C1(C)C | O=C1N2CC2CS1(=O)=O | 161.182 | 34.2718 | -0.3925 | 3 | 0 | 17 | 54.22 |
NC(=N)C1=NC(=CS1)C#C | C#Cc1csc(C(=N)N)n1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 151.194 | 41.0651 | 0.40847 | 3 | 2 | 15 | 62.76 |
CNC1=C(C)SC(OC)=N1 | CNc1nc(OC)sc1C | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 158.226 | 42.9497 | 1.50182 | 4 | 1 | 20 | 34.15 |
CS(=O)(=O)C1=CN(O)N=C1 | CS(=O)(=O)c1cnn(O)c1 | false | CC1CCC(C(C)(C)C)C1 | c1cn[nH]c1 | 162.17 | 32.5213 | -0.4761 | 5 | 1 | 16 | 72.19 |
CNC(C)(C)C1=NC=NS1 | CNC(C)(C)c1ncns1 | false | CCC(C)(C)C1CCCC1 | c1ncsn1 | 157.242 | 41.9947 | 0.9926 | 4 | 1 | 21 | 37.81 |
CN1C2CC1S(=O)(=O)CC2 | CN1C2CCS(=O)(=O)C1C2 | false | CC1C2CCC(C)(C)C1C2 | O=S1(=O)CCC2CC1N2 | 161.226 | 38.3598 | -0.1649 | 3 | 0 | 21 | 37.38 |
NC1=C(O)C=C(CC#C)S1 | C#CCc1cc(O)c(N)s1 | false | CCCC1CC(C)C(C)C1 | c1ccsc1 | 153.206 | 42.9332 | 1.2116 | 3 | 2 | 17 | 46.25 |
CC1(CN1)C1=NC=C(N)S1 | CC1(c2ncc(N)s2)CN1 | false | CC1CCC(C2(C)CC2)C1 | c1csc(C2CN2)n1 | 155.226 | 41.8811 | 0.5437 | 4 | 2 | 19 | 60.85 |
CCC=C(C)S(=O)(=O)NC | CCC=C(C)S(=O)(=O)NC | true | CCCC(C)C(C)(C)CC | 163.242 | 42.0275 | 0.8494 | 2 | 1 | 23 | 46.17 | |
CC1(O)CNS(=O)(=O)NC1 | CC1(O)CNS(=O)(=O)NC1 | true | CC1(C)CCC(C)(C)CC1 | O=S1(=O)NCCCN1 | 166.202 | 35.549 | -1.825 | 3 | 3 | 20 | 78.43 |
CC(C)(C1CC1)S(N)(=O)=O | CC(C)(C1CC1)S(N)(=O)=O | true | CC(C)(C)C(C)(C)C1CC1 | C1CC1 | 163.242 | 39.9102 | 0.4635 | 2 | 1 | 23 | 60.16 |
CC(=C)OC1=C(N)C=NS1 | C=C(C)Oc1sncc1N | false | CC(C)CC1CCCC1C | c1cnsc1 | 156.21 | 41.9684 | 1.6377 | 4 | 1 | 18 | 48.14 |
CCC(=O)C1=C(N)C=CS1 | CCC(=O)c1sccc1N | false | CCC(C)C1CCCC1C | c1ccsc1 | 155.222 | 43.3529 | 1.923 | 3 | 1 | 19 | 43.09 |
CC(C)NN1SC(=O)N=C1 | CC(C)Nn1cnc(=O)s1 | false | CC(C)CC1CCC(C)C1 | O=c1nc[nH]s1 | 159.214 | 40.8707 | 0.2567 | 5 | 1 | 19 | 46.92 |
CCC=CS(=O)(=O)NN=C | C=NNS(=O)(=O)C=CCC | false | CCCCC(C)(C)CCC | 162.214 | 41.0355 | 0.4451 | 3 | 1 | 20 | 58.53 | |
N#CC1CCC2=C1N=CS2 | N#CC1CCc2scnc21 | false | CCC1CCC2CCCC12 | c1nc2c(s1)CCC2 | 150.206 | 38.789 | 1.69648 | 3 | 0 | 16 | 36.68 |
CC1ON=CC1S(N)(=O)=O | CC1ON=CC1S(N)(=O)=O | true | CC1CCCC1C(C)(C)C | C1=NOCC1 | 164.186 | 35.9342 | -0.952 | 4 | 1 | 18 | 81.75 |
N=C1NC(=S)NC11CCC1 | N=C1NC(=S)NC12CCC2 | false | CC1CC(C)C2(CCC2)C1 | N=C1NC(=S)NC12CCC2 | 155.226 | 43.1781 | 0.36407 | 2 | 3 | 19 | 47.91 |
NC1=CC(Cl)=C(N)C(=N)O1 | N=c1oc(N)cc(Cl)c1N | false | CC1CC(C)C(C)C(C)C1 | N=c1cccco1 | 159.576 | 38.3975 | 0.57687 | 4 | 3 | 16 | 89.03 |
CC1=C(OC(N)=N)SN=C1 | Cc1cnsc1OC(=N)N | false | CC(C)CC1CCCC1C | c1cnsc1 | 157.198 | 39.3931 | 0.72379 | 4 | 2 | 17 | 71.99 |
CC=CC1OS(=O)(=O)C1O | CC=CC1OS(=O)(=O)C1O | true | CCCC1CC(C)(C)C1C | O=S1(=O)CCO1 | 164.182 | 34.6136 | -0.3905 | 4 | 1 | 18 | 63.6 |
CCS(=O)(=O)N1C=CC=N1 | CCS(=O)(=O)n1cccn1 | false | CCC(C)(C)C1CCCC1 | c1cn[nH]c1 | 160.198 | 37.0858 | 0.0809 | 4 | 0 | 18 | 51.96 |
CC1C=CC=COS1(=O)=O | CC1C=CC=COS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)CC=CC=CO1 | 160.194 | 37.7468 | 0.8048 | 3 | 0 | 18 | 43.37 |
CCC1=C(NC(=O)S1)OC | CCc1sc(=O)[nH]c1OC | false | CCC1CC(C)CC1CC | O=c1[nH]ccs1 | 159.21 | 40.8697 | 1.0074 | 3 | 1 | 19 | 42.09 |
CC(C)(N)C1=C(Cl)C=CS1 | CC(C)(N)c1sccc1Cl | false | CC1CCCC1C(C)(C)C | c1ccsc1 | 175.684 | 46.5424 | 2.5953 | 2 | 1 | 20 | 26.02 |
C=C1CNCC2=C1C=NS2 | C=C1CNCc2sncc21 | false | CC1CCCC2CCCC12 | C=C1CNCc2sncc21 | 152.222 | 42.8547 | 1.2595 | 3 | 1 | 18 | 24.92 |
O=S1(=O)C2CCC1CNC2 | O=S1(=O)C2CCC1CNC2 | true | CC1(C)C2CCCC1CC2 | O=S1(=O)C2CCC1CNC2 | 161.226 | 38.5995 | -0.4646 | 3 | 1 | 21 | 46.17 |
CC1NCC2OC2S1(=O)=O | CC1NCC2OC2S1(=O)=O | true | CC1CCC2CC2C1(C)C | O=S1(=O)CNCC2OC21 | 163.198 | 35.0455 | -0.9247 | 4 | 1 | 19 | 58.7 |
NC1=CC2=C(C=CS2)N=N1 | Nc1cc2sccc2nn1 | false | CC1CCC2CCCC2C1 | c1cc2sccc2nn1 | 151.194 | 41.8274 | 1.2735 | 4 | 1 | 15 | 51.8 |
NC1CON(C=C)S1(=O)=O | C=CN1OCC(N)S1(=O)=O | false | CCC1CCC(C)C1(C)C | O=S1(=O)CCON1 | 164.186 | 34.8832 | -1.0083 | 4 | 1 | 18 | 72.63 |
CC(C#C)C1=CC=C(N)S1 | C#CC(C)c1ccc(N)s1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 151.234 | 45.9794 | 2.067 | 2 | 1 | 19 | 26.02 |
CC1=NCC2CS(=O)(=O)N12 | CC1=NCC2CS(=O)(=O)N12 | true | CC1CCC2CC(C)(C)C12 | O=S1(=O)CC2CN=CN21 | 160.198 | 37.3898 | -0.5676 | 3 | 0 | 18 | 49.74 |
CN1SC(C=NN)=CC1=O | Cn1sc(C=NN)cc1=O | false | CCCC1CC(C)C(C)C1 | O=c1ccs[nH]1 | 157.198 | 41.3414 | -0.2606 | 5 | 1 | 17 | 60.38 |
NC1CN2C1=CC(Cl)=C2N | Nc1c(Cl)cc2n1CC2N | false | CC1CC2C(C)CC2C1C | c1cc2n(c1)CC2 | 157.604 | 40.7828 | 0.7371 | 3 | 2 | 18 | 56.97 |
NC1CC(=C)C2=NSC=C12 | C=C1CC(N)c2csnc21 | false | CC1CC(C)C2CCCC12 | C=C1CCc2csnc21 | 152.222 | 42.6934 | 1.5598 | 3 | 1 | 18 | 38.91 |
CC1=C(C2CO2)C(N)=NS1 | Cc1snc(N)c1C1CO1 | false | CC1CCC(C)C1C1CC1 | c1nscc1C1CO1 | 156.21 | 39.9564 | 1.10502 | 4 | 1 | 18 | 51.44 |
CCC=CCCS(N)(=O)=O | CCC=CCCS(N)(=O)=O | true | CCCCCCC(C)(C)C | 163.242 | 42.0222 | 0.6312 | 2 | 1 | 23 | 60.16 | |
CC1C2OC(C2O)S1(=O)=O | CC1C2OC(C2O)S1(=O)=O | true | CC1C2CC1C(C)(C)C2C | O=S1(=O)CC2CC1O2 | 164.182 | 33.0496 | -1.1109 | 4 | 1 | 18 | 63.6 |
CCCN(O)S(=O)(=O)C=C | C=CS(=O)(=O)N(O)CCC | false | CCCC(C)C(C)(C)CC | 165.214 | 37.9003 | 0.5609 | 3 | 1 | 21 | 57.61 | |
CC1=C(SC=N1)C#CC=C | C=CC#Cc1scnc1C | false | CCCCC1CCCC1C | c1cscn1 | 149.218 | 43.926 | 1.98902 | 2 | 0 | 17 | 12.89 |
ClC1=CC(=O)N(C=C1)N=C | C=Nn1ccc(Cl)cc1=O | false | CCC1CCC(C)CC1C | O=c1cccc[nH]1 | 156.572 | 40.659 | 0.9654 | 3 | 0 | 15 | 34.36 |
CCNCCC1=CSN=C1 | CCNCCc1cnsc1 | false | CCCCCC1CCCC1 | c1cnsc1 | 156.254 | 44.3617 | 1.2951 | 3 | 1 | 22 | 24.92 |
NCC1CC1C1=NSC=N1 | NCC1CC1c1ncsn1 | false | CCC1CC1C1CCCC1 | c1nc(C2CC2)ns1 | 155.226 | 39.8114 | 0.6003 | 4 | 1 | 19 | 51.8 |
NC1CCC2=C1NC(=O)S2 | NC1CCc2sc(=O)[nH]c21 | false | CC1CC2CCC(C)C2C1 | O=c1[nH]c2c(s1)CCC2 | 156.21 | 40.1891 | 0.3824 | 3 | 2 | 18 | 58.88 |
OCC1=C(NC=O)C=CS1 | O=CNc1ccsc1CO | false | CCCC1CCCC1CC | c1ccsc1 | 157.194 | 39.9285 | 0.8087 | 3 | 2 | 17 | 49.33 |
N=C1SC=C2C=CC(=N)N12 | N=C1C=Cc2csc(=N)n21 | false | CC1CCC2CCC(C)C12 | N=C1C=Cc2csc(=N)n21 | 151.194 | 40.3224 | 0.88124 | 4 | 2 | 15 | 52.63 |
CC=C1CON(C)C(=S)N1 | CC=C1CON(C)C(=S)N1 | true | CCC1CCC(C)C(C)C1 | C=C1CONC(=S)N1 | 158.226 | 43.2057 | 0.6417 | 2 | 1 | 20 | 24.5 |
CS(=O)(=O)NC(C=O)C#C | C#CC(C=O)NS(C)(=O)=O | false | CCC(CC)CC(C)(C)C | 161.182 | 36.6645 | -1.2637 | 3 | 1 | 17 | 63.24 | |
CC=CC1=C(O)SC(O)=C1 | CC=Cc1cc(O)sc1O | false | CCCC1CC(C)CC1C | c1ccsc1 | 156.206 | 42.3566 | 2.1924 | 3 | 2 | 18 | 40.46 |
NC(=N)CNS(=O)(=O)C#C | C#CS(=O)(=O)NCC(=N)N | false | CCC(C)(C)CCC(C)C | 161.186 | 37.6696 | -1.56753 | 3 | 3 | 17 | 96.04 | |
CC1=NOC(N2CC2)=C1Cl | Cc1noc(N2CC2)c1Cl | false | CC1CCC(C2CC2)C1C | c1cc(N2CC2)on1 | 158.588 | 38.463 | 1.45642 | 3 | 0 | 17 | 29.04 |
ON=C1CNC=CS1(=O)=O | O=S1(=O)C=CNCC1=NO | false | CCC1CCCCC1(C)C | N=C1CNC=CS1(=O)=O | 162.17 | 35.284 | -0.7367 | 5 | 2 | 16 | 78.76 |
C=NN=CCC1=NC=CS1 | C=NN=CCc1nccs1 | false | CCCCCC1CCCC1 | c1cscn1 | 153.21 | 43.859 | 1.372 | 4 | 0 | 17 | 37.61 |
O=CC=C1CNNC(=S)N1 | O=CC=C1CNNC(=S)N1 | true | CCCC1CCCC(C)C1 | C=C1CNNC(=S)N1 | 157.198 | 41.0191 | -0.9485 | 3 | 3 | 17 | 53.16 |
CN1N=C(SC1=O)C1CN1 | Cn1nc(C2CN2)sc1=O | false | CC1CC(C2CC2)CC1C | O=c1[nH]nc(C2CN2)s1 | 157.198 | 38.0987 | -0.5139 | 5 | 1 | 17 | 56.83 |
C=CS(=O)(=O)C(=O)CC=O | C=CS(=O)(=O)C(=O)CC=O | true | CCCC(C)C(C)(C)CC | 162.166 | 34.8048 | -0.3397 | 4 | 0 | 16 | 68.28 | |
NC(CC=C)C1=NC=NS1 | C=CCC(N)c1ncns1 | false | CCCC(C)C1CCCC1 | c1ncsn1 | 155.226 | 41.6514 | 1.114 | 4 | 1 | 19 | 51.8 |
CCONC(=S)N(C)C=N | CCONC(=S)N(C)C=N | true | CCCCC(C)C(C)CC | 161.23 | 43.9064 | 0.35127 | 3 | 2 | 21 | 48.35 | |
O=S1(=O)NNCC2CC2N1 | O=S1(=O)NNCC2CC2N1 | true | CC1(C)CCCC2CC2C1 | O=S1(=O)NNCC2CC2N1 | 163.202 | 35.0889 | -1.6829 | 3 | 3 | 19 | 70.23 |
C(NC1=CSC=N1)C1CC1 | c1nc(NCC2CC2)cs1 | false | C1CCC(CCC2CC2)C1 | c1nc(NCC2CC2)cs1 | 154.238 | 43.3277 | 1.965 | 3 | 1 | 20 | 24.92 |
CNS(=O)(=O)C(C)CC=C | C=CCC(C)S(=O)(=O)NC | false | CCCC(C)C(C)(C)CC | 163.242 | 42.2555 | 0.5002 | 2 | 1 | 23 | 46.17 | |
CC1=CSC(C=NN)=C1C | Cc1csc(C=NN)c1C | false | CCCC1CCC(C)C1C | c1ccsc1 | 154.238 | 45.5744 | 1.65754 | 3 | 1 | 20 | 38.38 |
CS(=O)(=O)C(CC=O)C#N | CS(=O)(=O)C(C#N)CC=O | false | CCCC(CC)C(C)(C)C | 161.182 | 34.9258 | -0.48782 | 4 | 0 | 17 | 75 | |
CS(=O)(=O)C1=CCNN=C1 | CS(=O)(=O)C1=CCNN=C1 | true | CC(C)(C)C1CCCCC1 | C1=CCNN=C1 | 160.198 | 39.4215 | -0.4961 | 4 | 1 | 18 | 58.53 |
CN=C1N(O)SC=C1CN | CN=c1c(CN)csn1O | false | CCC1CCC(C)C1CC | N=c1ccs[nH]1 | 159.214 | 38.8719 | -0.2239 | 5 | 2 | 19 | 63.54 |
ON1C(CS1(=O)=O)C1CN1 | O=S1(=O)CC(C2CN2)N1O | false | CC1C(C2CC2)CC1(C)C | O=S1(=O)CC(C2CN2)N1 | 164.186 | 32.991 | -1.6386 | 4 | 2 | 18 | 79.55 |
O=CNC(=S)N1CC1C#C | C#CC1CN1C(=S)NC=O | false | CCCC(C)C1CC1CC | C1CN1 | 154.194 | 41.1247 | -0.6653 | 2 | 1 | 16 | 32.11 |
C1NCC(=C1)C1=CC=NS1 | C1=C(c2ccns2)CNC1 | false | C1CCC(C2CCCC2)C1 | C1=C(c2ccns2)CNC1 | 152.222 | 42.9607 | 1.1297 | 3 | 1 | 18 | 24.92 |
CC1=NSC=C1C(O)CN | Cc1nscc1C(O)CN | false | CCC(C)C1CCCC1C | c1cnsc1 | 158.226 | 40.8652 | 0.44362 | 4 | 2 | 20 | 59.14 |
NC(=S)N1CCCCCO1 | NC(=S)N1CCCCCO1 | true | CC(C)C1CCCCCC1 | C1CCNOCC1 | 160.242 | 43.2944 | 0.6475 | 2 | 1 | 22 | 38.49 |
OCCC1NC2=NSC=C12 | OCCC1Nc2nscc21 | false | CCCC1CC2CCCC12 | c1snc2c1CN2 | 156.21 | 40.1805 | 0.9921 | 4 | 2 | 18 | 45.15 |
CC1=C2NCC=CC2=NS1 | Cc1snc2c1NCC=C2 | false | CC1CCC2CCCCC12 | C1=Cc2nscc2NC1 | 152.222 | 44.3747 | 1.89022 | 3 | 1 | 18 | 24.92 |
NS(=O)(=O)CC1CC=NO1 | NS(=O)(=O)CC1CC=NO1 | true | CC(C)(C)CC1CCCC1 | C1=NOCC1 | 164.186 | 35.9562 | -0.9504 | 4 | 1 | 18 | 81.75 |
CCN(C)CS(=O)(=O)C=O | CCN(C)CS(=O)(=O)C=O | true | CCC(C)CC(C)(C)CC | 165.214 | 38.8413 | -0.4994 | 4 | 0 | 21 | 54.45 | |
CC1=CN(C=N)C(C)=C1Cl | Cc1cn(C=N)c(C)c1Cl | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 156.616 | 43.0977 | 2.21351 | 2 | 1 | 19 | 28.78 |
CCNC(C)CS(N)(=O)=O | CCNC(C)CS(N)(=O)=O | true | CCCC(C)CC(C)(C)C | 166.246 | 41.1129 | -0.7271 | 3 | 2 | 24 | 72.19 |
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