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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1=NS(=O)(=O)CN1C=C | C=CN1CS(=O)(=O)N=C1C | false | CCC1CC(C)(C)CC1C | O=S1(=O)CNC=N1 | 160.198 | 38.9318 | 0.1512 | 3 | 0 | 18 | 49.74 |
CCCCNC(=S)N(C)N | CCCCNC(=S)N(C)N | true | CCCCCC(C)C(C)C | 161.274 | 47.4591 | 0.4665 | 2 | 2 | 25 | 41.29 | |
NC1=CSC2=C1CC=CC2 | Nc1csc2c1CC=CC2 | false | CC1CCC2CCCCC12 | C1=CCc2sccc2C1 | 151.234 | 45.2794 | 1.9851 | 2 | 1 | 19 | 26.02 |
NN=C1COC2=C1SC=C2 | NN=C1COc2ccsc21 | false | CCC1CCC2CCCC12 | N=C1COc2ccsc21 | 154.194 | 40.5384 | 0.8033 | 4 | 1 | 16 | 47.61 |
CCCC1=C(C)SC=C1Cl | CCCc1c(Cl)csc1C | false | CCCC1C(C)CCC1C | c1ccsc1 | 174.696 | 48.061 | 3.66242 | 1 | 0 | 21 | 0 |
CCC(=C)C1=NSNC1=O | C=C(CC)c1ns[nH]c1=O | false | CCC(C)C1CCCC1C | O=c1cns[nH]1 | 156.21 | 42.0597 | 1.2546 | 3 | 1 | 18 | 45.75 |
O=COC1=CSC=C1C#C | C#Cc1cscc1OC=O | false | CCCC1CCCC1CC | c1ccsc1 | 152.174 | 38.946 | 1.2646 | 3 | 0 | 14 | 26.3 |
N=C1SC=C2CCCON12 | N=c1scc2n1OCCC2 | false | CC1CCC2CCCCC12 | N=c1scc2n1OCCC2 | 156.21 | 37.9317 | 0.40387 | 4 | 1 | 18 | 38.01 |
CC1=C2N(NC=C2Cl)C=N1 | Cc1ncn2[nH]cc(Cl)c12 | false | CC1CCC2CCC(C)C12 | c1cc2cncn2[nH]1 | 155.588 | 39.2897 | 1.62422 | 2 | 1 | 16 | 33.09 |
NC1C(N)C1CS(O)(=O)=O | NC1C(N)C1CS(=O)(=O)O | false | CC1C(C)C1CC(C)(C)C | C1CC1 | 166.202 | 35.8564 | -1.8414 | 4 | 3 | 20 | 106.41 |
ClC1=CC(=O)NC(=O)C=C1 | O=c1ccc(Cl)cc(=O)[nH]1 | false | CC1CCC(C)CC(C)C1 | O=c1ccccc(=O)[nH]1 | 157.556 | 38.3427 | 0.3885 | 2 | 1 | 14 | 49.93 |
CC1C=CN(O)C(=S)N1C | CC1C=CN(O)C(=S)N1C | true | CC1CCC(C)C(C)C1C | S=C1NC=CCN1 | 158.226 | 42.5885 | 0.8101 | 2 | 1 | 20 | 26.71 |
OCS(=O)(=O)CC=CC#C | C#CC=CCS(=O)(=O)CO | false | CCCCCC(C)(C)CC | 160.194 | 38.8456 | -0.4596 | 3 | 1 | 18 | 54.37 | |
NC(C=O)=CS(=O)(=O)C#C | C#CS(=O)(=O)C=C(N)C=O | false | CCC(C)CC(C)(C)CC | 159.166 | 36.0872 | -1.0091 | 4 | 1 | 15 | 77.23 | |
CN1SC2=C(N=CO2)C1=N | Cn1sc2ocnc2c1=N | false | CC1CC2CCCC2C1C | N=c1[nH]sc2ocnc12 | 155.182 | 36.7117 | 0.70727 | 5 | 1 | 15 | 54.81 |
C1COCC2=NSC=C2C1 | c1snc2c1CCCOC2 | false | C1CCC2CCCC2CC1 | c1snc2c1CCCOC2 | 155.222 | 40.091 | 1.6059 | 3 | 0 | 19 | 22.12 |
CC(C)S(=O)(=O)N(N)C=C | C=CN(N)S(=O)(=O)C(C)C | false | CCC(C)C(C)(C)C(C)C | 164.23 | 40.2792 | 0.0438 | 3 | 1 | 22 | 63.4 | |
NC1=C(Cl)C2=C(N1)OCC2 | Nc1[nH]c2c(c1Cl)CCO2 | false | CC1CC2CCCC2C1C | c1cc2c([nH]1)OCC2 | 158.588 | 39.4141 | 1.1852 | 2 | 2 | 17 | 51.04 |
C1CNCC2=C(C1)SN=N2 | C1CNCc2nnsc2C1 | false | C1CCC2CCCC2CC1 | C1CNCc2nnsc2C1 | 155.226 | 39.9367 | 0.5739 | 4 | 1 | 19 | 37.81 |
NC1CS(=O)(=O)N(O)C=C1 | NC1C=CN(O)S(=O)(=O)C1 | false | CC1CCC(C)C(C)(C)C1 | O=S1(=O)CCC=CN1 | 164.186 | 34.5277 | -1.138 | 4 | 2 | 18 | 83.63 |
OC1=CSC2=C1C1CC2N1 | Oc1csc2c1C1CC2N1 | false | CC1CCC2C3CC(C3)C12 | c1cc2c(s1)C1CC2N1 | 153.206 | 39.2185 | 1.5428 | 3 | 2 | 17 | 32.26 |
CC1=C2COC2=C(CO)S1 | Cc1sc(CO)c2c1CO2 | false | CCC1CC(C)C2CCC12 | c1scc2c1CO2 | 156.206 | 39.3108 | 1.44122 | 3 | 1 | 18 | 29.46 |
NC1=NC2=C(NCC=C2)S1 | Nc1nc2c(s1)NCC=C2 | false | CC1CC2CCCCC2C1 | C1=Cc2ncsc2NC1 | 153.21 | 44.0501 | 1.164 | 4 | 2 | 17 | 50.94 |
NC1=C(O)C(Cl)=C(N1)C#C | C#Cc1[nH]c(N)c(O)c1Cl | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 156.572 | 39.8149 | 0.9372 | 2 | 3 | 15 | 62.04 |
CS(=O)(=O)C(O)C#CC#C | C#CC#CC(O)S(C)(=O)=O | false | CCCCC(C)C(C)(C)C | 158.178 | 37.4596 | -1.014 | 3 | 1 | 16 | 54.37 | |
CNC1CCNCS1(=O)=O | CNC1CCNCS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)CCCNC1 | 164.23 | 39.2542 | -1.1025 | 4 | 2 | 22 | 58.2 |
C1CC2=CC3=NSC=C3N12 | c1c2n(c3csnc13)CC2 | false | C1CC2CC3CCC3C2C1 | c1c2n(c3csnc13)CC2 | 150.206 | 41.314 | 1.6539 | 3 | 0 | 16 | 17.82 |
NC12CC1CC1=NSC=C21 | NC12CC1Cc1nscc12 | false | CC12CC1CC1CCCC12 | c1snc2c1C1CC1C2 | 152.222 | 39.7904 | 0.8731 | 3 | 1 | 18 | 38.91 |
O=S1(=O)NC2CC3CC3C12 | O=S1(=O)NC2CC3CC3C21 | false | CC1(C)CC2CC3CC3C21 | O=S1(=O)NC2CC3CC3C21 | 159.21 | 35.8455 | -0.3036 | 2 | 1 | 19 | 46.17 |
CCC1NC(=S)NCC1O | CCC1NC(=S)NCC1O | true | CCC1CC(C)CCC1C | S=C1NCCCN1 | 160.242 | 43.8222 | -0.3964 | 2 | 3 | 22 | 44.29 |
NC(=S)NC=CC1CNC1 | NC(=S)NC=CC1CNC1 | true | CC(C)CCCC1CCC1 | C1CNC1 | 157.242 | 45.4208 | -0.4473 | 2 | 3 | 21 | 50.08 |
CC1=C(Cl)C(=NN1)C1CN1 | Cc1[nH]nc(C2CN2)c1Cl | false | CC1CCC(C2CC2)C1C | c1cc(C2CN2)n[nH]1 | 157.604 | 39.0784 | 1.01582 | 2 | 2 | 18 | 50.62 |
CN1C=C(CS1(=O)=O)C#C | C#CC1=CN(C)S(=O)(=O)C1 | false | CCC1CC(C)C(C)(C)C1 | O=S1(=O)CC=CN1 | 157.194 | 38.4658 | -0.2213 | 2 | 0 | 17 | 37.38 |
O=C1NSC2=C1CC=CC2 | O=c1[nH]sc2c1CC=CC2 | false | CC1CCC2CCCCC12 | O=c1[nH]sc2c1CC=CC2 | 153.206 | 41.4877 | 1.0912 | 2 | 1 | 17 | 32.86 |
NC1CNC2=C(C1)SN=C2 | NC1CNc2cnsc2C1 | false | CC1CCC2CCCC2C1 | c1nsc2c1NCCC2 | 155.226 | 42.2831 | 0.4384 | 4 | 2 | 19 | 50.94 |
C=CN1CCOCS1(=O)=O | C=CN1CCOCS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)COCCN1 | 163.198 | 36.6418 | -0.2506 | 3 | 0 | 19 | 46.61 |
CCC1=C2CC(N)C2=CS1 | CCc1scc2c1CC2N | false | CCC1CCC2C(C)CC12 | c1scc2c1CC2 | 153.25 | 44.3294 | 1.8664 | 2 | 1 | 21 | 26.02 |
COS(=O)(=O)C(C)=CCO | COS(=O)(=O)C(C)=CCO | true | CCCC(C)C(C)(C)CC | 166.198 | 36.7716 | -0.1413 | 4 | 1 | 20 | 63.6 | |
CC1=COC2=C1C=C(O)S2 | Cc1coc2sc(O)cc12 | false | CC1CC2CCC(C)C2C1 | c1cc2ccsc2o1 | 154.19 | 40.4928 | 2.50832 | 3 | 1 | 16 | 33.37 |
NCC=CC1CNC(=S)N1 | NCC=CC1CNC(=S)N1 | true | CCCCC1CCC(C)C1 | S=C1NCCN1 | 157.242 | 45.7188 | -0.6524 | 2 | 3 | 21 | 50.08 |
CC1=CN=C(N)C(Cl)=C1Cl | Cc1cnc(N)c(Cl)c1Cl | false | CC1CCC(C)C(C)C1C | c1ccncc1 | 177.034 | 43.4064 | 2.27902 | 2 | 1 | 16 | 38.91 |
CNS(=O)(=O)C(=C)CC=O | C=C(CC=O)S(=O)(=O)NC | false | CCCC(C)C(C)(C)CC | 163.198 | 37.8005 | -0.3617 | 3 | 1 | 19 | 63.24 | |
CN1C(=O)CCNS1(=O)=O | CN1C(=O)CCNS1(=O)=O | true | CC1CCCC(C)(C)C1C | O=C1CCNS(=O)(=O)N1 | 164.186 | 34.3095 | -1.3171 | 3 | 1 | 18 | 66.48 |
OC1=CC2=C(SC=C2)C1=O | O=C1C(O)=Cc2ccsc21 | false | CC1CC2CCCC2C1C | O=C1C=Cc2ccsc21 | 152.174 | 39.2553 | 1.8433 | 3 | 1 | 14 | 37.3 |
NCC1=C(SN=C1)N1CC1 | NCc1cnsc1N1CC1 | false | CCC1CCCC1C1CC1 | c1cc(N2CC2)sn1 | 155.226 | 42.2184 | 0.4218 | 4 | 1 | 19 | 41.92 |
OC1=CSC(=N)N1C1CC1 | N=c1scc(O)n1C1CC1 | false | CC1CCC(C)C1C1CC1 | N=c1sccn1C1CC1 | 156.21 | 38.0995 | 1.06957 | 4 | 2 | 18 | 49.01 |
CC1=NOC2=C1N=C(N)S2 | Cc1noc2sc(N)nc12 | false | CC1CC2CCC(C)C2C1 | c1nc2cnoc2s1 | 155.182 | 38.8304 | 1.17492 | 5 | 1 | 15 | 64.94 |
COC(C)C1=NC(N)=CS1 | COC(C)c1nc(N)cs1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 158.226 | 41.9504 | 1.4327 | 4 | 1 | 20 | 48.14 |
CC1CC(O)S(=O)(=O)NN1 | CC1CC(O)S(=O)(=O)NN1 | true | CC1CCC(C)(C)C(C)C1 | O=S1(=O)CCCNN1 | 166.202 | 35.277 | -1.479 | 4 | 3 | 20 | 78.43 |
NC1=C(C=C(CO)S1)C#N | N#Cc1cc(CO)sc1N | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 154.194 | 39.3692 | 0.69428 | 4 | 2 | 16 | 70.04 |
CNS(=O)(=O)N(OC)C=C | C=CN(OC)S(=O)(=O)NC | false | CCC(CC)C(C)(C)CC | 166.202 | 37.0245 | -0.5425 | 3 | 1 | 20 | 58.64 | |
OCC=COC1=NC=CS1 | OCC=COc1nccs1 | false | CCCCCC1CCCC1 | c1cscn1 | 157.194 | 38.9678 | 1.0279 | 4 | 1 | 17 | 42.35 |
CC=NNC(=S)NC1CC1 | CC=NNC(=S)NC1CC1 | true | CCCCC(C)CC1CC1 | C1CC1 | 157.242 | 46.0574 | 0.6186 | 2 | 2 | 21 | 36.42 |
NC(=O)C(=O)C1=CC=CS1 | NC(=O)C(=O)c1cccs1 | false | CC(C)C(C)C1CCCC1 | c1ccsc1 | 155.178 | 37.8439 | 0.4161 | 3 | 1 | 15 | 60.16 |
COCC1(C)NCS1(=O)=O | COCC1(C)NCS1(=O)=O | true | CCCC1(C)CCC1(C)C | O=S1(=O)CNC1 | 165.214 | 37.2035 | -0.6755 | 4 | 1 | 21 | 55.4 |
NCC1=C(N)C=NC=C1Cl | NCc1c(N)cncc1Cl | false | CCC1C(C)CCCC1C | c1ccncc1 | 157.604 | 41.5508 | 0.7759 | 3 | 2 | 18 | 64.93 |
CCC(C)(O)C1=NC=CS1 | CCC(C)(O)c1nccs1 | false | CCC(C)(C)C1CCCC1 | c1cscn1 | 157.238 | 41.9758 | 1.7606 | 3 | 1 | 21 | 33.12 |
CC(=O)CNC1=NSC=C1 | CC(=O)CNc1ccsn1 | false | CC(C)CCC1CCCC1 | c1cnsc1 | 156.21 | 41.2847 | 1.144 | 4 | 1 | 18 | 41.99 |
CN1C(N)=C(N)C(Cl)=C1O | Cn1c(N)c(N)c(Cl)c1O | false | CC1C(C)C(C)C(C)C1C | c1cc[nH]c1 | 161.592 | 40.9126 | 0.5485 | 4 | 3 | 18 | 77.2 |
COC(C)(C)S(=O)(=O)OC | COC(C)(C)S(=O)(=O)OC | true | CCC(C)(C)C(C)(C)CC | 168.214 | 37.0168 | 0.3451 | 4 | 0 | 22 | 52.6 | |
CS(=O)(=O)N(C=C)C=NO | C=CN(C=NO)S(C)(=O)=O | false | CCCC(CC)C(C)(C)C | 164.186 | 37.1583 | -0.191 | 4 | 1 | 18 | 69.97 | |
ClC1=CC2=C(NC2)C=C1Cl | Clc1cc2c(cc1Cl)NC2 | false | CC1CC2CCC2CC1C | c1ccc2c(c1)CN2 | 174.03 | 43.7887 | 2.9189 | 1 | 1 | 15 | 12.03 |
C=CC1C2N1C(=S)NC2=N | C=CC1C2C(=N)NC(=S)N12 | false | CCC1C2C(C)CC(C)C12 | N=C1NC(=S)N2CC12 | 153.21 | 43.0724 | 0.09057 | 2 | 2 | 17 | 38.89 |
CN1CC(CCO)NC1=S | CN1CC(CCO)NC1=S | true | CCCC1CC(C)C(C)C1 | S=C1NCCN1 | 160.242 | 43.8545 | -0.4427 | 2 | 2 | 22 | 35.5 |
CC1=NC(C)=C(CC#N)S1 | Cc1nc(C)c(CC#N)s1 | false | CCCC1CC(C)CC1C | c1cscn1 | 152.222 | 40.905 | 1.82602 | 3 | 0 | 18 | 36.68 |
NC(=S)N1CC2NC2C1=C | C=C1C2NC2CN1C(N)=S | false | CC(C)C1CC2CC2C1C | C=C1NCC2NC12 | 155.226 | 43.3431 | -0.6003 | 2 | 2 | 19 | 51.2 |
CC(=C)C1=C(Cl)C(C)=NS1 | C=C(C)c1snc(C)c1Cl | false | CC(C)C1CCC(C)C1C | c1cnsc1 | 173.668 | 46.569 | 3.13802 | 2 | 0 | 18 | 12.89 |
NCC1C(O)CNS1(=O)=O | NCC1C(O)CNS1(=O)=O | true | CCC1C(C)CCC1(C)C | O=S1(=O)CCCN1 | 166.202 | 35.7717 | -2.3924 | 4 | 3 | 20 | 92.42 |
CC1=C2CCCCC2=CS1 | Cc1scc2c1CCCC2 | false | CC1CCC2CCCCC12 | c1scc2c1CCCC2 | 152.262 | 45.698 | 2.93532 | 1 | 0 | 22 | 0 |
COCOC1=CN=C(C)S1 | COCOc1cnc(C)s1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 159.21 | 39.355 | 1.43422 | 4 | 0 | 19 | 31.35 |
NC(CNC(=S)NO)C=C | C=CC(N)CNC(=S)NO | false | CCC(C)CCC(C)CC | 161.23 | 43.6953 | -0.647 | 3 | 4 | 21 | 70.31 | |
ClC1=CNC(=C1)N1CCC1 | Clc1c[nH]c(N2CCC2)c1 | false | CC1CCC(C2CCC2)C1 | c1c[nH]c(N2CCC2)c1 | 156.616 | 42.6327 | 1.8782 | 1 | 1 | 19 | 19.03 |
OS(=O)(=O)C=C1N=CC=N1 | O=S(=O)(O)C=C1N=CC=N1 | false | CC(C)(C)CC1CCCC1 | C=C1N=CC=N1 | 160.154 | 36.6156 | -0.1717 | 4 | 1 | 14 | 79.09 |
CC1=CC2=C(CNC2=N)S1 | Cc1cc2c(s1)CNC2=N | false | CC1CC2CCC(C)C2C1 | N=C1NCc2sccc21 | 152.222 | 42.7244 | 1.48509 | 2 | 2 | 18 | 35.88 |
C=C1OCS(=O)(=O)CC1=O | C=C1OCS(=O)(=O)CC1=O | true | CC1CCC(C)(C)CC1C | C=C1OCS(=O)(=O)CC1=O | 162.166 | 33.8858 | -0.5283 | 4 | 0 | 16 | 60.44 |
CCC#CCC1=NSN=C1 | CCC#CCc1cnsn1 | false | CCCCCC1CCCC1 | c1cnsn1 | 152.222 | 41.68 | 1.494 | 3 | 0 | 18 | 25.78 |
C1OC(C=C1)C1=CN=NS1 | C1=CC(c2cnns2)OC1 | false | C1CCC(C2CCCC2)C1 | C1=CC(c2cnns2)OC1 | 154.194 | 37.742 | 1.1656 | 4 | 0 | 16 | 35.01 |
NCCONC1=NSC=C1 | NCCONc1ccsn1 | false | CCCCCC1CCCC1 | c1cnsc1 | 159.214 | 40.7431 | 0.4453 | 5 | 2 | 19 | 60.17 |
CC1(O)CC2=NSC(O)=C12 | CC1(O)Cc2nsc(O)c21 | false | CC1CCC2CC(C)(C)C12 | c1snc2c1CC2 | 157.194 | 37.0536 | 0.6123 | 4 | 2 | 17 | 53.35 |
CC(C)OC1=CSC=C1N | CC(C)Oc1cscc1N | false | CC(C)CC1CCCC1C | c1ccsc1 | 157.238 | 44.4954 | 2.1175 | 3 | 1 | 21 | 35.25 |
CC(C#C)C1=NSC(O)=C1 | C#CC(C)c1cc(O)sn1 | false | CCC(C)C1CCC(C)C1 | c1cnsc1 | 153.206 | 41.0268 | 1.5854 | 3 | 1 | 17 | 33.12 |
CN=C1NC2=C(O1)C=NS2 | CN=c1[nH]c2sncc2o1 | false | CCC1CC2CCCC2C1 | N=c1[nH]c2sncc2o1 | 155.182 | 37.7237 | 0.7479 | 4 | 1 | 15 | 54.18 |
CONC1=NSC=C1C#C | C#Cc1csnc1NOC | false | CCCC1CCCC1CC | c1cnsc1 | 154.194 | 40.6807 | 1.0977 | 4 | 1 | 16 | 34.15 |
CCS(=O)(=O)CC=COC | CCS(=O)(=O)CC=COC | true | CCCCCC(C)(C)CC | 164.226 | 40.4768 | 0.5812 | 3 | 0 | 22 | 43.37 | |
O=S(=O)(CC1CO1)N1CC1 | O=S(=O)(CC1CO1)N1CC1 | true | CC(C)(CC1CC1)C1CC1 | O=S(=O)(CC1CO1)N1CC1 | 163.198 | 35.0998 | -0.9694 | 3 | 0 | 19 | 49.68 |
COC1=NC(C=CC)=NS1 | CC=Cc1nsc(OC)n1 | false | CCCC1CCC(CC)C1 | c1ncsn1 | 156.21 | 41.169 | 1.5798 | 4 | 0 | 18 | 35.01 |
OCC(C1CC1)S(O)(=O)=O | O=S(=O)(O)C(CO)C1CC1 | false | CCC(C1CC1)C(C)(C)C | C1CC1 | 166.198 | 35.1464 | -0.3549 | 3 | 2 | 20 | 74.6 |
CC(=O)C(C)(C)NC(N)=S | CC(=O)C(C)(C)NC(N)=S | true | CC(C)CC(C)(C)C(C)C | 160.242 | 44.6811 | 0.1872 | 2 | 2 | 22 | 55.12 | |
NN1SC2=C(CC=C2)C1=O | Nn1sc2c(c1=O)CC=C2 | false | CC1CC2CCCC2C1C | O=c1[nH]sc2c1CC=C2 | 154.194 | 41.4674 | 0.1929 | 4 | 1 | 16 | 48.02 |
CN1CCOC2=C1SN=N2 | CN1CCOc2nnsc21 | false | CC1CCCC2CCCC12 | C1COc2nnsc2N1 | 157.198 | 38.674 | 0.3667 | 5 | 0 | 17 | 38.25 |
CC1CC(O1)C1=NSC=C1 | CC1CC(c2ccsn2)O1 | false | CC1CC(C2CCCC2)C1 | c1cc(C2CCO2)ns1 | 155.222 | 40.019 | 1.993 | 3 | 0 | 19 | 22.12 |
COC=CNS(=O)(=O)C=C | C=CS(=O)(=O)NC=COC | false | CCCCCC(C)(C)CC | 163.198 | 38.4015 | 0.1669 | 3 | 1 | 19 | 55.4 | |
ClC1=CN=NC(CC#N)=C1 | N#CCc1cc(Cl)cnn1 | false | CCCC1CCCC(C)C1 | c1ccnnc1 | 153.572 | 36.359 | 1.19608 | 3 | 0 | 14 | 49.57 |
NCC#CC1=NSC=C1Cl | NCC#Cc1nscc1Cl | false | CCCCC1CCCC1C | c1cnsc1 | 172.64 | 43.0564 | 1.1067 | 3 | 1 | 15 | 38.91 |
CN1N=C(C#C)C(Cl)=C1O | C#Cc1nn(C)c(O)c1Cl | false | CCC1CC(C)C(C)C1C | c1cn[nH]c1 | 156.572 | 37.8178 | 0.7604 | 3 | 1 | 15 | 38.05 |
CC1=C(N)SC(C=NO)=N1 | Cc1nc(C=NO)sc1N | false | CCCC1CC(C)C(C)C1 | c1cscn1 | 157.198 | 40.6439 | 0.84182 | 5 | 2 | 17 | 71.5 |
CC(C)=CC1=C(C)C=CS1 | CC(C)=Cc1sccc1C | false | CC(C)CC1CCCC1C | c1ccsc1 | 152.262 | 48.381 | 3.47972 | 1 | 0 | 22 | 0 |
NNC1=NSC(=C1)[N+]([O-])=O | NNc1cc([N+](=O)[O-])sn1 | false | CCC1CCC(C(C)C)C1 | c1cnsc1 | 160.158 | 36.5785 | 0.3369 | 6 | 2 | 14 | 94.08 |
CNC=CS(=O)(=O)C1CO1 | CNC=CS(=O)(=O)C1CO1 | true | CCCCC(C)(C)C1CC1 | C1CO1 | 163.198 | 36.8595 | -0.5519 | 4 | 1 | 19 | 58.7 |
CCN1C=C(Cl)C(Cl)=C1C | CCn1cc(Cl)c(Cl)c1C | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 178.062 | 44.863 | 3.12322 | 1 | 0 | 19 | 4.93 |
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