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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC=CC1CC2=NSC=C12 | CC=CC1Cc2nscc21 | false | CCCC1CC2CCCC12 | c1snc2c1CC2 | 151.234 | 43.373 | 2.3589 | 2 | 0 | 19 | 12.89 |
ClC1=CC=NC2=C1N=CO2 | Clc1ccnc2ocnc12 | false | CC1CCCC2CCCC12 | c1cnc2ocnc2c1 | 154.556 | 36.814 | 1.8762 | 3 | 0 | 13 | 38.92 |
CC(CC=C)=CNC(N)=S | C=CCC(C)=CNC(N)=S | false | CCCC(C)CCC(C)C | 156.254 | 48.4921 | 1.2995 | 1 | 2 | 22 | 38.05 | |
C=CCCNC1=CSC=N1 | C=CCCNc1cscn1 | false | CCCCCC1CCCC1 | c1cscn1 | 154.238 | 45.4177 | 2.1311 | 3 | 1 | 20 | 24.92 |
CCNN(C1CC1)C(N)=S | CCNN(C(N)=S)C1CC1 | false | CCCC(C(C)C)C1CC1 | C1CC1 | 159.258 | 45.3231 | 0.2189 | 2 | 2 | 23 | 41.29 |
O=S1(=O)CNC(=N1)N1CC1 | O=S1(=O)CNC(N2CC2)=N1 | false | CC1(C)CCC(C2CC2)C1 | O=S1(=O)CNC(N2CC2)=N1 | 161.186 | 35.9305 | -1.4515 | 4 | 1 | 17 | 61.54 |
CCC(CNC(N)=S)=CC | CC=C(CC)CNC(N)=S | false | CCC(CC)CCC(C)C | 158.27 | 48.8361 | 1.1759 | 1 | 2 | 24 | 38.05 | |
CC=C1NC(=N)S(=O)(=O)N1 | CC=C1NC(=N)S(=O)(=O)N1 | true | CCC1CC(C)C(C)(C)C1 | C=C1NC(=N)S(=O)(=O)N1 | 161.186 | 36.6749 | -0.69493 | 3 | 3 | 17 | 82.05 |
CC(N)CC1=C(C)N=NS1 | Cc1nnsc1CC(C)N | false | CC(C)CC1CCCC1C | c1csnn1 | 157.242 | 41.9994 | 0.73622 | 4 | 1 | 21 | 51.8 |
OCC1CN2SC(=O)C=C12 | O=c1cc2n(s1)CC2CO | false | CCC1CC2CC(C)CC12 | O=c1cc2n(s1)CC2 | 157.194 | 38.4058 | -0.0007 | 4 | 1 | 17 | 42.23 |
NCC1=C2CC=CC2=CS1 | NCc1scc2c1CC=C2 | false | CCC1CCC2CCCC12 | C1=Cc2cscc2C1 | 151.234 | 44.9484 | 1.7761 | 2 | 1 | 19 | 26.02 |
CC1=C(C)C(CC=C)=CS1 | C=CCc1csc(C)c1C | false | CCCC1CCC(C)C1C | c1ccsc1 | 152.262 | 47.694 | 3.09344 | 1 | 0 | 22 | 0 |
S=C(NC1CCC1)N1CC1 | S=C(NC1CCC1)N1CC1 | true | CC(CC1CCC1)C1CC1 | S=C(NC1CCC1)N1CC1 | 156.254 | 44.9457 | 0.729 | 1 | 1 | 22 | 15.04 |
S=C1NN=CC=C(N1)C#C | C#CC1=CC=NNC(=S)N1 | false | CCC1CCCCC(C)C1 | S=C1NC=CC=NN1 | 151.194 | 44.2774 | -0.033 | 2 | 2 | 15 | 36.42 |
O=C1NSC2=NC3CC3N12 | O=C1NSC2=NC3CC3N12 | true | CC1CCC2CC3CC3C12 | O=C1NSC2=NC3CC3N12 | 155.182 | 37.5897 | 0.1703 | 3 | 1 | 15 | 44.7 |
C=C1C(=N)N=COS1(=O)=O | C=C1C(=N)N=COS1(=O)=O | true | CC1CCCC(C)(C)C1C | C=C1C(=N)N=COS1(=O)=O | 160.154 | 35.3635 | -0.13433 | 4 | 1 | 14 | 79.58 |
CC1(CN)NC(=S)NC1=O | CC1(CN)NC(=S)NC1=O | true | CCC1(C)CC(C)CC1C | O=C1CNC(=S)N1 | 159.214 | 41.3358 | -1.2919 | 3 | 3 | 19 | 67.15 |
NC(=O)CC1=CSC(=N)N1 | N=c1[nH]c(CC(N)=O)cs1 | false | CC(C)CC1CCC(C)C1 | N=c1[nH]ccs1 | 157.198 | 37.4228 | -0.41653 | 3 | 3 | 17 | 82.73 |
CCS(=O)(=O)C=CC(N)=N | CCS(=O)(=O)C=CC(=N)N | false | CCC(C)(C)CCC(C)C | 162.214 | 40.5149 | -0.12923 | 3 | 2 | 20 | 84.01 | |
CC(N)C1=CSN(C)C1=N | CC(N)c1csn(C)c1=N | false | CC(C)C1CCC(C)C1C | N=c1ccs[nH]1 | 157.242 | 41.7471 | 0.58577 | 4 | 2 | 21 | 54.8 |
CC1=C(O)SC(C=NN)=N1 | Cc1nc(C=NN)sc1O | false | CCCC1CC(C)C(C)C1 | c1cscn1 | 157.198 | 40.2972 | 0.44972 | 5 | 2 | 17 | 71.5 |
CC(N)CC1=CC=C(C)S1 | Cc1ccc(CC(C)N)s1 | false | CC(C)CC1CCC(C)C1 | c1ccsc1 | 155.266 | 46.4094 | 1.94622 | 2 | 1 | 23 | 26.02 |
CCOC1=CC(OC)=NS1 | CCOc1cc(OC)ns1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 159.21 | 39.835 | 1.5504 | 4 | 0 | 19 | 31.35 |
CS(=O)(=O)C1=NCC2CN12 | CS(=O)(=O)C1=NCC2CN12 | true | CC(C)(C)C1CCC2CC21 | C1=NCC2CN12 | 160.198 | 37.6398 | -0.9152 | 4 | 0 | 18 | 49.51 |
NS(=O)(=O)C#CC(=C)CO | C=C(C#CS(N)(=O)=O)CO | false | CCC(C)CCC(C)(C)C | 161.182 | 37.109 | -1.2157 | 3 | 2 | 17 | 80.39 | |
CC1=C(N=CS1)C1CC1O | Cc1scnc1C1CC1O | false | CC1CCCC1C1CC1C | c1nc(C2CC2)cs1 | 155.222 | 40.2158 | 1.29972 | 3 | 1 | 19 | 33.12 |
C=C1C=NS(=O)(=O)N1C=O | C=C1C=NS(=O)(=O)N1C=O | true | CCC1C(C)CCC1(C)C | C=C1C=NS(=O)(=O)N1 | 160.154 | 34.4548 | -0.7123 | 3 | 0 | 14 | 66.81 |
CCC1CC1C1=CC=CS1 | CCC1CC1c1cccs1 | false | CCC1CC1C1CCCC1 | c1csc(C2CC2)c1 | 152.262 | 45.458 | 3.2616 | 1 | 0 | 22 | 0 |
C=C1CC2COC1S2(=O)=O | C=C1CC2COC1S2(=O)=O | true | CC1CC2CCC1C2(C)C | C=C1CC2COC1S2(=O)=O | 160.194 | 36.2048 | 0.086 | 3 | 0 | 18 | 43.37 |
CC=C1COS(=O)(=O)OC1 | CC=C1COS(=O)(=O)OC1 | true | CCC1CCC(C)(C)CC1 | C=C1COS(=O)(=O)OC1 | 164.182 | 34.5808 | 0.2243 | 4 | 0 | 18 | 52.6 |
CC(=C)CC#CS(N)(=O)=O | C=C(C)CC#CS(N)(=O)=O | false | CC(C)CCCC(C)(C)C | 159.21 | 40.3142 | 0.202 | 2 | 1 | 19 | 60.16 | |
C=CC1CN(C=N)S1(=O)=O | C=CC1CN(C=N)S1(=O)=O | true | CCC1CC(CC)C1(C)C | O=S1(=O)CCN1 | 160.198 | 38.3945 | -0.20653 | 3 | 1 | 18 | 61.23 |
CC1=C(OC(N)=N)SC=N1 | Cc1ncsc1OC(=N)N | false | CC(C)CC1CCCC1C | c1cscn1 | 157.198 | 39.3931 | 0.72379 | 4 | 2 | 17 | 71.99 |
CN(CC#C)C1=NSC=N1 | C#CCN(C)c1ncsn1 | false | CCCC(C)C1CCCC1 | c1ncsn1 | 153.21 | 42.012 | 0.6075 | 4 | 0 | 17 | 29.02 |
N=C1SC=C2OCC=NN12 | N=c1scc2n1N=CCO2 | false | CC1CCC2CCCCC12 | N=c1scc2n1N=CCO2 | 155.182 | 37.5487 | 0.25537 | 5 | 1 | 15 | 50.37 |
CCN=C1N=CSN1OC | CCN=c1ncsn1OC | false | CCCC1CCCC1CC | N=c1ncs[nH]1 | 159.214 | 38.712 | -0.0764 | 5 | 0 | 19 | 39.41 |
CC(C=NO)C1=NC=CS1 | CC(C=NO)c1nccs1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 156.21 | 40.8075 | 1.7066 | 4 | 1 | 18 | 45.48 |
CC1(O)COC2=C1C=NS2 | CC1(O)COc2sncc21 | false | CC1(C)CCC2CCCC21 | c1nsc2c1CCO2 | 157.194 | 37.1798 | 0.743 | 4 | 1 | 17 | 42.35 |
NC1=CC=C(NCC=C)S1 | C=CCNc1ccc(N)s1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 154.238 | 47.4181 | 1.9282 | 3 | 2 | 20 | 38.05 |
CC(C)C1=NC(=N)N(O)S1 | CC(C)c1nc(=N)n(O)s1 | false | CC(C)C1CC(C)C(C)C1 | N=c1ncs[nH]1 | 159.214 | 37.2322 | 0.78477 | 5 | 2 | 19 | 61.9 |
C=CC1=CSC(N1)=NC=N | C=Cc1csc(=NC=N)[nH]1 | false | CCCC1CCC(CC)C1 | N=c1[nH]ccs1 | 153.21 | 43.1074 | 1.22697 | 2 | 2 | 17 | 52 |
S1C=CC(=N1)C1=NSC=C1 | c1cc(-c2ccsn2)ns1 | false | C1CCC(C2CCCC2)C1 | c1cc(-c2ccsn2)ns1 | 168.246 | 43.222 | 2.2666 | 4 | 0 | 14 | 25.78 |
C=CC1CC2CC2S1(=O)=O | C=CC1CC2CC2S1(=O)=O | true | CCC1CC2CC2C1(C)C | O=S1(=O)CCC2CC21 | 158.222 | 39.4168 | 0.748 | 2 | 0 | 20 | 34.14 |
OC1CC2=C(SC=C12)C#N | N#Cc1scc2c1CC2O | false | CCC1CCC2C(C)CC12 | c1scc2c1CC2 | 151.19 | 37.6978 | 1.20928 | 3 | 1 | 15 | 44.02 |
OCC1=CN2SC=CC2=N1 | OCc1cn2sccc2n1 | false | CCC1CC2CCCC2C1 | c1cn2sccc2n1 | 154.194 | 38.9918 | 0.8881 | 4 | 1 | 16 | 37.53 |
CN(C)NS(=O)(=O)C1CO1 | CN(C)NS(=O)(=O)C1CO1 | true | CC(C)CC(C)(C)C1CC1 | C1CO1 | 166.202 | 35.4825 | -1.2613 | 4 | 1 | 20 | 61.94 |
CCC=NOS(=O)(=O)C#C | C#CS(=O)(=O)ON=CCC | false | CCCCCC(C)(C)CC | 161.182 | 37.6208 | 0.3193 | 4 | 0 | 17 | 55.73 | |
CS(=O)(=O)C(=NO)N1CC1 | CS(=O)(=O)C(=NO)N1CC1 | true | CCC(C1CC1)C(C)(C)C | C1CN1 | 164.186 | 35.6383 | -0.9082 | 4 | 1 | 18 | 69.74 |
CCN(CC)C(=S)N1CC1 | CCN(CC)C(=S)N1CC1 | true | CCC(CC)C(C)C1CC1 | C1CN1 | 158.27 | 47.092 | 0.9287 | 1 | 0 | 24 | 6.25 |
COC1=NC2=C(CCO2)S1 | COc1nc2c(s1)CCO2 | false | CCC1CC2CCCC2C1 | c1nc2c(s1)CCO2 | 157.194 | 37.865 | 1.0866 | 4 | 0 | 17 | 31.35 |
CN1SC(C)=C(CO)C1=O | Cc1sn(C)c(=O)c1CO | false | CCC1C(C)CC(C)C1C | O=c1ccs[nH]1 | 159.21 | 40.2198 | 0.24752 | 4 | 1 | 19 | 42.23 |
CC(=C)C1=CSC(O1)=NN | C=C(C)c1csc(=NN)o1 | false | CCC1CCC(C(C)C)C1 | N=c1occs1 | 156.21 | 41.0434 | 1.1486 | 4 | 1 | 18 | 51.52 |
NC1=CS(=O)(=O)N(C1)C=C | C=CN1CC(N)=CS1(=O)=O | false | CCC1CC(C)CC1(C)C | O=S1(=O)C=CCN1 | 160.198 | 38.0932 | -0.4246 | 3 | 1 | 18 | 63.4 |
CC(C)NN(C=O)C(N)=S | CC(C)NN(C=O)C(N)=S | true | CCC(CC(C)C)C(C)C | 161.23 | 42.9601 | -0.3986 | 3 | 2 | 21 | 58.36 | |
C=COCOC1=CSC=N1 | C=COCOc1cscn1 | false | CCCCCC1CCCC1 | c1cscn1 | 157.194 | 38.891 | 1.6395 | 4 | 0 | 17 | 31.35 |
CC(O)C1=C(Cl)C(Cl)=CN1 | CC(O)c1[nH]cc(Cl)c1Cl | false | CC(C)C1CCC(C)C1C | c1cc[nH]c1 | 180.034 | 41.4465 | 2.3748 | 1 | 2 | 17 | 36.02 |
O=S1(=O)C2CC(C#N)C1N2 | N#CC1CC2NC1S2(=O)=O | false | CCC1CC2CC1C2(C)C | O=S1(=O)C2CCC1N2 | 158.182 | 33.3515 | -0.79992 | 4 | 1 | 16 | 69.96 |
OCC1=NC=C(S1)N1CC1 | OCc1ncc(N2CC2)s1 | false | CCC1CCC(C2CC2)C1 | c1ncc(N2CC2)s1 | 156.21 | 40.2498 | 0.4554 | 4 | 1 | 18 | 36.13 |
NC1=CSC2=NCC(=O)N12 | NC1=CSC2=NCC(=O)N12 | true | CC1CCC2CCC(C)C12 | O=C1CN=C2SC=CN12 | 155.182 | 39.0094 | -0.311 | 4 | 1 | 15 | 58.69 |
O=C1CNC(=S)NC=CC1 | O=C1CC=CNC(=S)NC1 | false | CC1CCCCC(C)CC1 | O=C1CC=CNC(=S)NC1 | 156.21 | 42.5004 | -0.063 | 2 | 2 | 18 | 41.13 |
CN1N=C(C)SC1=NC=O | Cc1nn(C)c(=NC=O)s1 | false | CCCC1CC(C)CC1C | N=c1[nH]ncs1 | 157.198 | 37.449 | -0.15288 | 4 | 0 | 17 | 47.25 |
CC1=CC=C(Cl)C(=N)N=N1 | Cc1ccc(Cl)c(=N)nn1 | false | CC1CCC(C)C(C)CC1 | N=c1ccccnn1 | 155.588 | 37.6337 | 0.91789 | 3 | 1 | 16 | 49.63 |
C1CC1C=CC1=NN=CS1 | C(=CC1CC1)c1nncs1 | false | C1CCC(CCC2CC2)C1 | C(=CC1CC1)c1nncs1 | 152.222 | 41.667 | 1.9613 | 3 | 0 | 18 | 25.78 |
CC1=CC(C=CC#N)=NS1 | Cc1cc(C=CC#N)ns1 | false | CCCCC1CCC(C)C1 | c1cnsc1 | 150.206 | 41.498 | 1.9883 | 3 | 0 | 16 | 36.68 |
CN=CNC1=NC=C(C)S1 | CN=CNc1ncc(C)s1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 155.226 | 44.8897 | 1.52152 | 3 | 1 | 19 | 37.28 |
CC1=C(CC#N)NSC1=N | Cc1c(CC#N)[nH]sc1=N | false | CCCC1CCC(C)C1C | N=c1cc[nH]s1 | 153.21 | 38.5784 | 0.93017 | 3 | 2 | 17 | 63.43 |
CC(C=C)=CC1=NN=CS1 | C=CC(C)=Cc1nncs1 | false | CCC(C)CC1CCCC1 | c1nncs1 | 152.222 | 43.757 | 2.1274 | 3 | 0 | 18 | 25.78 |
CC(NO)=CC1=CSN=C1 | CC(=Cc1cnsc1)NO | false | CCC(C)CC1CCCC1 | c1cnsc1 | 156.21 | 40.6872 | 1.4827 | 4 | 2 | 18 | 45.15 |
C=C1COCC2=NSC=C12 | C=C1COCc2nscc21 | false | CC1CCCC2CCCC12 | C=C1COCc2nscc21 | 153.206 | 40.804 | 1.6865 | 3 | 0 | 17 | 22.12 |
CC1=CNC(=S)NC2CC12 | CC1=CNC(=S)NC2CC12 | true | CC1CCC(C)C2CC2C1 | S=C1NC=CC2CC2N1 | 154.238 | 44.5214 | 0.7564 | 1 | 2 | 20 | 24.06 |
OCC1=C(N=CS1)C1CC1 | OCc1scnc1C1CC1 | false | CCC1CCCC1C1CC1 | c1nc(C2CC2)cs1 | 155.222 | 40.0118 | 1.5128 | 3 | 1 | 19 | 33.12 |
NCC=CCC1=CN=CS1 | NCC=CCc1cncs1 | false | CCCCCC1CCCC1 | c1cscn1 | 154.238 | 44.0124 | 1.2005 | 3 | 1 | 20 | 38.91 |
CN1CC(ON=C)S1(=O)=O | C=NOC1CN(C)S1(=O)=O | false | CCCC1CC(C)C1(C)C | O=S1(=O)CCN1 | 164.186 | 35.9718 | -0.7801 | 4 | 0 | 18 | 58.97 |
COC(=CC=C)S(C)(=O)=O | C=CC=C(OC)S(C)(=O)=O | false | CCCC(CC)C(C)(C)C | 162.21 | 40.1328 | 0.7048 | 3 | 0 | 20 | 43.37 | |
CC1=NSC(=C1)C(=C)C#N | C=C(C#N)c1cc(C)ns1 | false | CCC(C)C1CCC(C)C1 | c1cnsc1 | 150.206 | 41.498 | 1.9883 | 3 | 0 | 16 | 36.68 |
OC(C1CN1)C1=NC=CS1 | OC(c1nccs1)C1CN1 | false | CC(C1CCCC1)C1CC1 | c1csc(CC2CN2)n1 | 156.21 | 38.8645 | 0.1483 | 4 | 2 | 18 | 55.06 |
NC1=NSC=C1C(=C)C=C | C=CC(=C)c1csnc1N | false | CCC(C)C1CCCC1C | c1cnsc1 | 152.222 | 45.7574 | 1.9245 | 3 | 1 | 18 | 38.91 |
CC(CNC(=S)NO)C=C | C=CC(C)CNC(=S)NO | false | CCC(C)CCC(C)CC | 160.242 | 44.8839 | 0.6618 | 2 | 3 | 22 | 44.29 | |
CC12COC1S(=O)(=O)CC2 | CC12CCS(=O)(=O)C1OC2 | false | CC1(C)CCC2(C)CCC12 | O=S1(=O)CCC2COC21 | 162.21 | 36.2508 | 0.1675 | 3 | 0 | 20 | 43.37 |
NCC1=C(SC(O)=C1)C#C | C#Cc1sc(O)cc1CN | false | CCC1CC(C)CC1CC | c1ccsc1 | 153.206 | 41.8102 | 0.8937 | 3 | 2 | 17 | 46.25 |
CNN(C(N)=S)C(=O)C#C | C#CC(=O)N(NC)C(N)=S | false | CCC(C)C(CC)C(C)C | 157.198 | 41.5241 | -1.1738 | 3 | 2 | 17 | 58.36 | |
CCON=C1CNC(=S)N1 | CCON=C1CNC(=S)N1 | true | CCCCC1CCC(C)C1 | N=C1CNC(=S)N1 | 159.214 | 42.7974 | -0.1859 | 3 | 2 | 19 | 45.65 |
NC1=CSC(=N1)C(=C)C=O | C=C(C=O)c1nc(N)cs1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 154.194 | 41.6244 | 0.9374 | 4 | 1 | 16 | 55.98 |
CC1NC2=C(C)SC(C)=C12 | Cc1sc(C)c2c1NC2C | false | CC1CC(C)C2C(C)CC12 | c1scc2c1CN2 | 153.25 | 45.8307 | 2.85144 | 2 | 1 | 21 | 12.03 |
CC1C(=C)OC=CS1(=O)=O | C=C1OC=CS(=O)(=O)C1C | false | CC1CCCC(C)(C)C1C | C=C1CS(=O)(=O)C=CO1 | 160.194 | 37.7468 | 0.8048 | 3 | 0 | 18 | 43.37 |
CC1=CN=CC2=NSN=C12 | Cc1cncc2nsnc12 | false | CC1CCCC2CCCC12 | c1cc2nsnc2cn1 | 151.194 | 39.947 | 1.39472 | 4 | 0 | 15 | 38.67 |
CN1SC(=O)C(=N1)C1CN1 | Cn1nc(C2CN2)c(=O)s1 | false | CC1CC(C)C(C2CC2)C1 | O=c1s[nH]nc1C1CN1 | 157.198 | 38.0987 | -0.5139 | 5 | 1 | 17 | 56.83 |
CC12NC1CNNS2(=O)=O | CC12NC1CNNS2(=O)=O | true | CC1(C)CCCC2CC21C | O=S1(=O)NNCC2NC21 | 163.202 | 35.3869 | -1.888 | 4 | 3 | 19 | 80.14 |
CNS(=O)(=O)N1CC1CO | CNS(=O)(=O)N1CC1CO | true | CCC1CC1C(C)(C)CC | C1CN1 | 166.202 | 35.5593 | -1.8729 | 3 | 2 | 20 | 69.41 |
CNC1=C(O)C=C(S1)C#C | C#Cc1cc(O)c(NC)s1 | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 153.206 | 43.4655 | 1.4767 | 3 | 2 | 17 | 32.26 |
CCCC1CC1S(C)(=O)=O | CCCC1CC1S(C)(=O)=O | true | CCCC1CC1C(C)(C)C | C1CC1 | 162.254 | 41.6468 | 1.2196 | 2 | 0 | 24 | 34.14 |
S=C1NC=CC2CN=CN12 | S=C1NC=CC2CN=CN12 | true | CC1CCCC2CCCC12 | S=C1NC=CC2CN=CN12 | 153.21 | 43.8597 | 0.1007 | 2 | 1 | 17 | 27.63 |
CN=C1C=C(O)SN1N=C | C=Nn1sc(O)cc1=NC | false | CCC1CC(C)CC1CC | N=c1ccs[nH]1 | 157.198 | 40.4078 | 0.2494 | 5 | 1 | 17 | 49.88 |
OC1C(COS1(=O)=O)C=C | C=CC1COS(=O)(=O)C1O | false | CCC1CCC(C)(C)C1C | O=S1(=O)CCCO1 | 164.182 | 34.5656 | -0.533 | 4 | 1 | 18 | 63.6 |
CC=CC1=NNC(=S)NC1 | CC=CC1=NNC(=S)NC1 | true | CCCC1CCC(C)CC1 | S=C1NCC=NN1 | 155.226 | 45.9854 | 0.3962 | 2 | 2 | 19 | 36.42 |
CC1(C)CC(=O)CS1(=O)=O | CC1(C)CC(=O)CS1(=O)=O | true | CC1CC(C)(C)C(C)(C)C1 | O=C1CCS(=O)(=O)C1 | 162.21 | 37.4898 | 0.1526 | 3 | 0 | 20 | 51.21 |
CC#CCOS(=O)(=O)CN | CC#CCOS(=O)(=O)CN | true | CCCCCC(C)(C)CC | 163.198 | 37.3762 | -0.7277 | 4 | 1 | 19 | 69.39 | |
ClC1=C(OC=C1)C1CCN1 | Clc1ccoc1C1CCN1 | false | CC1CCCC1C1CCC1 | c1coc(C2CCN2)c1 | 157.6 | 39.0787 | 1.9674 | 2 | 1 | 18 | 25.17 |
CC1OC(C)C2=C1SN=C2 | CC1OC(C)c2sncc21 | false | CC1CC(C)C2CCCC12 | c1nsc2c1COC2 | 155.222 | 40.029 | 2.2953 | 3 | 0 | 19 | 22.12 |
CC(N)CC1=C(Cl)C=NO1 | CC(N)Cc1oncc1Cl | false | CC(C)CC1CCCC1C | c1cnoc1 | 160.604 | 38.8664 | 1.2177 | 3 | 1 | 19 | 52.05 |
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