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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CON1C=C(Cl)C(CN)=N1 | COn1cc(Cl)c(CN)n1 | false | CCC1CC(C)C(CC)C1 | c1cn[nH]c1 | 161.592 | 37.6324 | 0.0536 | 4 | 1 | 18 | 53.07 |
CC#CC1=CN(N)C(=O)S1 | CC#Cc1cn(N)c(=O)s1 | false | CCCC1CC(C)C(C)C1 | O=c1[nH]ccs1 | 154.194 | 41.2814 | -0.005 | 4 | 1 | 16 | 48.02 |
CCC1=C(C)C(Cl)=C(O)N1 | CCc1[nH]c(O)c(Cl)c1C | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 159.616 | 41.5825 | 2.24452 | 1 | 2 | 20 | 36.02 |
CNC(=S)NC(=N)CC=C | C=CCC(=N)NC(=S)NC | false | CCCC(C)CC(C)CC | 157.242 | 47.3341 | 0.63367 | 2 | 3 | 21 | 47.91 | |
CC1=NSC(=C1O)[N+]([O-])=O | Cc1nsc([N+](=O)[O-])c1O | false | CC(C)C1CCC(C)C1C | c1cnsc1 | 160.154 | 35.1702 | 1.06532 | 5 | 1 | 14 | 76.26 |
ClC1=CSC=C1CNN=C | C=NNCc1cscc1Cl | false | CCCCC1CCCC1C | c1ccsc1 | 174.656 | 45.7177 | 2.1067 | 3 | 1 | 17 | 24.39 |
S=C1NC2=NOCC22CN12 | S=C1NC2=NOCC23CN13 | false | CC1CC2CCCC23CC13 | S=C1NC2=NOCC23CN13 | 155.182 | 38.5577 | -0.7274 | 3 | 1 | 15 | 36.63 |
CNN=C1ON=C(S1)C=C | C=Cc1noc(=NNC)s1 | false | CCCC1CCC(CC)C1 | N=c1oncs1 | 157.198 | 39.0937 | 0.4142 | 5 | 1 | 17 | 50.42 |
C#CC1=CC2=NN=CN2S1 | C#Cc1cc2nncn2s1 | false | CCC1CC2CCCC2C1 | c1cc2nncn2s1 | 149.178 | 38.799 | 0.7721 | 4 | 0 | 13 | 30.19 |
OC1=CSC2=C1NCCO2 | Oc1csc2c1NCCO2 | false | CC1CCC2CCCCC12 | c1cc2c(s1)OCCN2 | 157.194 | 39.9685 | 1.258 | 4 | 2 | 17 | 41.49 |
CC(=C)CS(=O)(=O)C1CN1 | C=C(C)CS(=O)(=O)C1CN1 | false | CC(C)CC(C)(C)C1CC1 | C1CN1 | 161.226 | 40.3915 | -0.0934 | 3 | 1 | 21 | 56.08 |
C1CN2CC1C1=C2C=CS1 | c1cc2c(s1)C1CCN2C1 | false | C1CC2C3CCC(C3)C2C1 | c1cc2c(s1)C1CCN2C1 | 151.234 | 43.89 | 2.0554 | 2 | 0 | 19 | 3.24 |
CC1CC2=C(O1)N=C(C)S2 | Cc1nc2c(s1)CC(C)O2 | false | CC1CC2CC(C)CC2C1 | c1nc2c(s1)CCO2 | 155.222 | 40.645 | 1.77492 | 3 | 0 | 19 | 22.12 |
CN(C=O)C1=C(O)C=CS1 | CN(C=O)c1sccc1O | false | CCC(C)C1CCCC1C | c1ccsc1 | 157.194 | 40.4508 | 1.0463 | 3 | 1 | 17 | 40.54 |
CC1=CC2=C(S1)N(O)N=C2 | Cc1cc2cnn(O)c2s1 | false | CC1CC2CCC(C)C2C1 | c1cc2cn[nH]c2s1 | 154.194 | 39.5315 | 1.64352 | 4 | 1 | 16 | 38.05 |
CC(=CCCO)S(O)(=O)=O | CC(=CCCO)S(=O)(=O)O | false | CCCCC(C)C(C)(C)C | 166.198 | 37.0084 | 0.1604 | 3 | 2 | 20 | 74.6 | |
CC12NC1S(=O)(=O)CC=C2 | CC12C=CCS(=O)(=O)C1N2 | false | CC1(C)CCCC2(C)CC12 | O=S1(=O)CC=CC2NC21 | 159.21 | 38.2555 | -0.341 | 3 | 1 | 19 | 56.08 |
NCC1=C(NSC1=O)C#C | C#Cc1[nH]sc(=O)c1CN | false | CCC1CCC(C)C1CC | O=c1cc[nH]s1 | 154.194 | 40.7661 | -0.1236 | 3 | 2 | 16 | 58.88 |
O=C1OC2=C(CC3CN23)S1 | O=c1oc2c(s1)CC1CN21 | false | CC1CC2CC3CC3C2C1 | O=c1oc2c(s1)CC1CN21 | 155.178 | 37.693 | 0.446 | 4 | 0 | 15 | 33.22 |
CC1=C(C=O)C(N)=C(N)S1 | Cc1sc(N)c(N)c1C=O | false | CCC1C(C)CC(C)C1C | c1ccsc1 | 156.21 | 43.2683 | 1.03342 | 4 | 2 | 18 | 69.11 |
NC1=NN=C(CCC#C)S1 | C#CCCc1nnc(N)s1 | false | CCCCC1CCC(C)C1 | c1nncs1 | 153.21 | 41.4754 | 0.6861 | 4 | 1 | 17 | 51.8 |
CN1CC2=NSC(C=C)=C12 | C=Cc1snc2c1N(C)C2 | false | CCC1CCC2CC(C)C12 | c1snc2c1NC2 | 152.222 | 44.312 | 1.7359 | 3 | 0 | 18 | 16.13 |
ClC1=CON2C3CC3N=C12 | ClC1=CON2C1=NC1CC12 | false | CC1CCC2C1CC1CC12 | C1=CC2=NC3CC3N2O1 | 156.572 | 36.488 | 0.8668 | 3 | 0 | 15 | 24.83 |
OCS(=O)(=O)C#CC1CC1 | O=S(=O)(C#CC1CC1)CO | false | CCC(C)(C)CCC1CC1 | C1CC1 | 160.194 | 36.5056 | -0.2781 | 3 | 1 | 18 | 54.37 |
CCNC1=C(N=NS1)C#N | CCNc1snnc1C#N | false | CCCC1CCCC1CC | c1csnn1 | 154.198 | 38.7877 | 0.84158 | 5 | 1 | 16 | 61.6 |
CC1C(C)C1C1=CSN=C1 | CC1C(C)C1c1cnsc1 | false | CC1C(C)C1C1CCCC1 | c1nscc1C1CC1 | 153.25 | 43.183 | 2.5125 | 2 | 0 | 21 | 12.89 |
CC=CC1=C(O)SC=C1C | CC=Cc1c(C)csc1O | false | CCCC1C(C)CCC1C | c1ccsc1 | 154.234 | 45.4288 | 2.79522 | 2 | 1 | 20 | 20.23 |
NS(=O)(=O)C1=NNC2CC12 | NS(=O)(=O)C1=NNC2CC12 | true | CC(C)(C)C1CCC2CC21 | C1=NNC2CC12 | 161.186 | 35.5729 | -1.4199 | 4 | 2 | 17 | 84.55 |
C1C=CCN1C1=CC=NS1 | C1=CCN(c2ccns2)C1 | false | C1CCC(C2CCCC2)C1 | C1=CCN(c2ccns2)C1 | 152.222 | 43.467 | 1.5193 | 3 | 0 | 18 | 16.13 |
CN1CC2=CSC(O)=C2C1 | CN1Cc2csc(O)c2C1 | false | CC1CC2CCC(C)C2C1 | c1scc2c1CNC2 | 155.222 | 41.1548 | 1.3991 | 3 | 1 | 19 | 23.47 |
CC#CS(=O)(=O)C=NN=C | C=NN=CS(=O)(=O)C#CC | false | CCCCC(C)(C)CCC | 158.182 | 40.4108 | 0.0259 | 4 | 0 | 16 | 58.86 | |
NC1=CC(Cl)=C2N=CON12 | Nc1cc(Cl)c2ncon12 | false | CC1CC(C)C2CCCC12 | c1cc2ncon2c1 | 157.56 | 36.8804 | 1.1629 | 4 | 1 | 14 | 56.46 |
CNC1=NC2=C(O1)SN=C2 | CNc1nc2cnsc2o1 | false | CCC1CC2CCCC2C1 | c1nc2cnsc2o1 | 155.182 | 39.2277 | 1.326 | 5 | 1 | 15 | 50.95 |
CC=CC1COS(=O)(=O)N1 | CC=CC1COS(=O)(=O)N1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)NCCO1 | 163.198 | 36.6095 | -0.2043 | 3 | 1 | 19 | 55.4 |
OCC1=NC2=C(CCN2)S1 | OCc1nc2c(s1)CCN2 | false | CCC1CC2CCCC2C1 | c1nc2c(s1)CCN2 | 156.21 | 40.2305 | 0.6034 | 4 | 2 | 18 | 45.15 |
COCS(=O)(=O)N(C)N=C | C=NN(C)S(=O)(=O)COC | false | CCCC(C)(C)C(C)CC | 166.202 | 38.1078 | -0.5325 | 4 | 0 | 20 | 58.97 | |
CC1CN1S(=O)(=O)NC=C | C=CNS(=O)(=O)N1CC1C | false | CCCC(C)(C)C1CC1C | C1CN1 | 162.214 | 38.4205 | -0.3316 | 2 | 1 | 20 | 49.18 |
O=S1(=O)NOCC1=CC#C | C#CC=C1CONS1(=O)=O | false | CCCC1CCCC1(C)C | C=C1CONS1(=O)=O | 159.166 | 34.9235 | -0.6319 | 3 | 1 | 15 | 55.4 |
CCC1(C)NC(=S)N2CC12 | CCC1(C)NC(=S)N2CC21 | false | CCC1(C)CC(C)C2CC21 | S=C1NCC2CN12 | 156.254 | 44.9237 | 0.7274 | 1 | 1 | 22 | 15.04 |
CN1SC(O)=C(C#C)C1=N | C#Cc1c(O)sn(C)c1=N | false | CCC1C(C)CC(C)C1C | N=c1ccs[nH]1 | 154.194 | 38.7445 | 0.25297 | 4 | 2 | 16 | 49.01 |
ClC1=C(OC=C1)N1CCC1 | Clc1ccoc1N1CCC1 | false | CC1CCCC1C1CCC1 | c1coc(N2CCC2)c1 | 157.6 | 40.548 | 2.1431 | 2 | 0 | 18 | 16.38 |
CC1=CC(=CS1)C(=N)NN | Cc1cc(C(=N)NN)cs1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 155.226 | 43.2078 | 0.84519 | 3 | 3 | 19 | 61.9 |
CC1=C(ONC=N)SN=C1 | Cc1cnsc1ONC=N | false | CCCCC1CCCC1C | c1cnsc1 | 157.198 | 39.3984 | 0.94199 | 4 | 2 | 17 | 58 |
NC(=S)N1CC2COC2C1 | NC(=S)N1CC2COC2C1 | true | CC(C)C1CC2CCC2C1 | C1NCC2OCC12 | 158.226 | 41.5884 | -0.4394 | 2 | 1 | 20 | 38.49 |
CNN1CC(C)=CS1(=O)=O | CNN1CC(C)=CS1(=O)=O | true | CCC1CC(C)CC1(C)C | O=S1(=O)C=CCN1 | 162.214 | 38.4425 | -0.33 | 3 | 1 | 20 | 49.41 |
CC=CN=C(C)NC(N)=S | CC=CN=C(C)NC(N)=S | true | CCCCC(C)CC(C)C | 157.242 | 47.8441 | 0.7716 | 2 | 2 | 21 | 50.41 | |
COC=CC1=C(Cl)C=CO1 | COC=Cc1occc1Cl | false | CCCCC1CCCC1C | c1ccoc1 | 158.584 | 39.761 | 2.5501 | 2 | 0 | 17 | 22.37 |
COC1=C(C)SC=C1C#C | C#Cc1csc(C)c1OC | false | CCC1CCC(C)C1CC | c1ccsc1 | 152.218 | 43.543 | 2.04642 | 2 | 0 | 18 | 9.23 |
CN(C1CNC1=O)C(N)=S | CN(C(N)=S)C1CNC1=O | false | CC(C)C(C)C1CCC1C | O=C1CCN1 | 159.214 | 41.3461 | -1.3398 | 2 | 2 | 19 | 58.36 |
O=C1CNC2CC1S2(=O)=O | O=C1CNC2CC1S2(=O)=O | true | CC1CCC2CC1C2(C)C | O=C1CNC2CC1S2(=O)=O | 161.182 | 34.1225 | -1.3281 | 4 | 1 | 17 | 63.24 |
CC1C(C=C)S(=O)(=O)N1C | C=CC1C(C)N(C)S1(=O)=O | false | CCC1C(C)C(C)C1(C)C | O=S1(=O)CCN1 | 161.226 | 40.1298 | 0.2047 | 2 | 0 | 21 | 37.38 |
CC1=CNSC1=NCC#N | Cc1c[nH]sc1=NCC#N | false | CCCCC1CCCC1C | N=c1cc[nH]s1 | 153.21 | 39.4497 | 0.8089 | 3 | 1 | 17 | 51.94 |
C=CC1=CN=C(S1)C1CC1 | C=Cc1cnc(C2CC2)s1 | false | CCC1CCC(C2CC2)C1 | c1csc(C2CC2)n1 | 151.234 | 44.18 | 2.6635 | 2 | 0 | 19 | 12.89 |
COCC(C)(C)S(O)(=O)=O | COCC(C)(C)S(=O)(=O)O | false | CCCC(C)(C)C(C)(C)C | 168.214 | 37.5036 | 0.2992 | 3 | 1 | 22 | 63.6 | |
CC12CC1OS(=O)(=O)NN2 | CC12CC1OS(=O)(=O)NN2 | true | CC1(C)CCC2(C)CC2C1 | O=S1(=O)NNC2CC2O1 | 164.186 | 33.0862 | -1.1134 | 4 | 2 | 18 | 67.43 |
CC12CC1CN(N)S2(=O)=O | CC12CC1CN(N)S2(=O)=O | true | CC1CC2CC2(C)C1(C)C | O=S1(=O)NCC2CC21 | 162.214 | 36.3252 | -0.7159 | 3 | 1 | 20 | 63.4 |
C=CCC1=CS(=O)(=O)NC1 | C=CCC1=CS(=O)(=O)NC1 | true | CCCC1CCC(C)(C)C1 | O=S1(=O)C=CCN1 | 159.21 | 39.8195 | 0.3794 | 2 | 1 | 19 | 46.17 |
O=S1(=O)CCCC2CCN12 | O=S1(=O)CCCC2CCN21 | false | CC1(C)CCCC2CCC21 | O=S1(=O)CCCC2CCN21 | 161.226 | 38.1318 | 0.1843 | 2 | 0 | 21 | 37.38 |
CC1=C2N=CSC2=C(O)N1 | Cc1[nH]c(O)c2scnc12 | false | CC1CC(C)C2CCCC12 | c1nc2c[nH]cc2s1 | 154.194 | 40.3725 | 1.63842 | 3 | 2 | 16 | 48.91 |
NCC12CN1S(=O)(=O)CC2 | NCC12CCS(=O)(=O)N1C2 | false | CCC12CCC(C)(C)C1C2 | O=S1(=O)CCC2CN21 | 162.214 | 36.8952 | -1.267 | 3 | 1 | 20 | 63.17 |
CC1CS(=O)(=O)C(CO)O1 | CC1CS(=O)(=O)C(CO)O1 | true | CCC1CC(C)CC1(C)C | O=S1(=O)CCOC1 | 166.198 | 35.2076 | -0.8617 | 4 | 1 | 20 | 63.6 |
CCC1=C(COC)N=NS1 | CCc1snnc1COC | false | CCCC1CCCC1CC | c1csnn1 | 158.226 | 40 | 1.2469 | 4 | 0 | 20 | 35.01 |
CCN1CC2(CC2)NC1=S | CCN1CC2(CC2)NC1=S | true | CCC1CC2(CC2)CC1C | S=C1NCC2(CC2)N1 | 156.254 | 44.9457 | 0.729 | 1 | 1 | 22 | 15.27 |
CCC(C=C)N(N)C(N)=S | C=CC(CC)N(N)C(N)=S | false | CCC(CC)C(C)C(C)C | 159.258 | 47.0878 | 0.3703 | 2 | 2 | 23 | 55.28 | |
CC1=CC=NC2=C1C=NS2 | Cc1ccnc2sncc12 | false | CC1CCCC2CCCC12 | c1cnc2sncc2c1 | 150.206 | 42.152 | 1.99972 | 3 | 0 | 16 | 25.78 |
ON1C2CC(C1=N)S2(=O)=O | N=C1C2CC(N1O)S2(=O)=O | false | CC1C(C)C2CC1C2(C)C | N=C1NC2CC1S2(=O)=O | 162.17 | 32.465 | -0.81833 | 4 | 2 | 16 | 81.46 |
ClC1=C2CCC=CN2C=C1 | Clc1ccn2c1CCC=C2 | false | CC1CCC2CCCCC12 | C1=Cn2cccc2CC1 | 153.612 | 43.093 | 2.5584 | 1 | 0 | 18 | 4.93 |
CC1=CNS(=O)(=O)C1CN | CC1=CNS(=O)(=O)C1CN | true | CCC1C(C)CCC1(C)C | O=S1(=O)CC=CN1 | 162.214 | 38.6549 | -0.8495 | 3 | 2 | 20 | 72.19 |
NS(=O)(=O)C1=CCCC1O | NS(=O)(=O)C1=CCCC1O | true | CC1CCCC1C(C)(C)C | C1=CCCC1 | 163.198 | 36.431 | -0.6865 | 3 | 2 | 19 | 80.39 |
NC1=C(CCC=O)SN=N1 | Nc1nnsc1CCC=O | false | CCCCC1CCCC1C | c1csnn1 | 157.198 | 38.7064 | 0.2518 | 5 | 1 | 17 | 68.87 |
CN(C)CC(=C)S(C)(=O)=O | C=C(CN(C)C)S(C)(=O)=O | false | CC(C)CC(C)C(C)(C)C | 163.242 | 42.5378 | 0.1063 | 3 | 0 | 23 | 37.38 | |
N=C1COS(=O)(=O)C=CN1 | N=C1COS(=O)(=O)C=CN1 | true | CC1CCCC(C)(C)CC1 | N=C1COS(=O)(=O)C=CN1 | 162.17 | 34.8742 | -0.61553 | 4 | 2 | 16 | 79.25 |
CC(=N)NC(=C)S(N)(=O)=O | C=C(NC(C)=N)S(N)(=O)=O | false | CC(C)CC(C)C(C)(C)C | 163.202 | 38.7836 | -0.66713 | 3 | 3 | 19 | 96.04 | |
CNNS(=O)(=O)C(N)C=C | C=CC(N)S(=O)(=O)NNC | false | CCCC(C)(C)C(C)CC | 165.218 | 39.2876 | -1.489 | 4 | 3 | 21 | 84.22 | |
CC1=CC=C(O)C(Cl)=C1Cl | Cc1ccc(O)c(Cl)c1Cl | false | CC1CCC(C)C(C)C1C | c1ccccc1 | 177.03 | 42.8638 | 3.00742 | 1 | 1 | 16 | 20.23 |
O=CN1CC2=NSN=C2C1 | O=CN1Cc2nsnc2C1 | false | CCC1CC2CCCC2C1 | C1NCc2nsnc21 | 155.182 | 35.22 | 0.0101 | 4 | 0 | 15 | 46.09 |
CN(C)C1C=NNS1(=O)=O | CN(C)C1C=NNS1(=O)=O | true | CC(C)C1CCCC1(C)C | O=S1(=O)CC=NN1 | 163.202 | 38.0225 | -1.2071 | 4 | 1 | 19 | 61.77 |
CNS(=O)(=O)CC(C)C#N | CNS(=O)(=O)CC(C)C#N | true | CCC(C)CC(C)(C)CC | 162.214 | 37.6235 | -0.30472 | 3 | 1 | 20 | 69.96 | |
NCC1C2NS(=O)(=O)NC12 | NCC1C2NS(=O)(=O)NC12 | true | CCC1C2CC(C)(C)CC12 | O=S1(=O)NC2CC2N1 | 163.202 | 35.3116 | -2.2503 | 3 | 3 | 19 | 84.22 |
NC1CC(NS1(=O)=O)C#C | C#CC1CC(N)S(=O)(=O)N1 | false | CCC1CC(C)C(C)(C)C1 | O=S1(=O)CCCN1 | 160.198 | 37.2689 | -1.4039 | 3 | 2 | 18 | 72.19 |
O=C1OCC1S(=O)(=O)C#C | C#CS(=O)(=O)C1COC1=O | false | CCC(C)(C)C1CCC1C | O=C1CCO1 | 160.15 | 32.4998 | -1.0827 | 4 | 0 | 14 | 60.44 |
CNC(=S)NC=C(C)C#N | CNC(=S)NC=C(C)C#N | true | CCC(C)CCC(C)CC | 155.226 | 44.1634 | 0.50768 | 2 | 2 | 19 | 47.85 | |
CC(N)C1=CSC(=C1)C#C | C#Cc1cc(C(C)N)cs1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 151.234 | 44.8564 | 1.7491 | 2 | 1 | 19 | 26.02 |
CNCCNNS(C)(=O)=O | CNCCNNS(C)(=O)=O | true | CCCCCCC(C)(C)C | 167.234 | 39.9089 | -1.7404 | 4 | 3 | 23 | 70.23 | |
CS(=O)(=O)C(CC#C)=CN | C#CCC(=CN)S(C)(=O)=O | false | CCCC(CC)C(C)(C)C | 159.21 | 40.5642 | -0.1456 | 3 | 1 | 19 | 60.16 | |
CCC1C(O)C=CS1(=O)=O | CCC1C(O)C=CS1(=O)=O | true | CCC1C(C)CCC1(C)C | O=S1(=O)C=CCC1 | 162.21 | 38.1456 | 0.068 | 3 | 1 | 20 | 54.37 |
CC1NCCNNS1(=O)=O | CC1NCCNNS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)CNCCNN1 | 165.218 | 37.5229 | -1.6404 | 4 | 3 | 21 | 70.23 |
NC1=C2CC(=C)CC2=CS1 | C=C1Cc2csc(N)c2C1 | false | CC1CC2CCC(C)C2C1 | C=C1Cc2cscc2C1 | 151.234 | 45.2794 | 1.9851 | 2 | 1 | 19 | 26.02 |
CCN(CS(N)(=O)=O)C=N | CCN(C=N)CS(N)(=O)=O | false | CCC(CC)CC(C)(C)C | 165.218 | 39.1379 | -0.83863 | 3 | 2 | 21 | 87.25 | |
CC(O)C1=C(O)C=C(C)S1 | Cc1cc(O)c(C(C)O)s1 | false | CC1CC(C)C(C(C)C)C1 | c1ccsc1 | 158.222 | 41.3546 | 1.81542 | 3 | 2 | 20 | 40.46 |
CNC1=C2CCN2C(=O)S1 | CNc1sc(=O)n2c1CC2 | false | CCC1CC(C)C2CCC12 | O=c1scc2n1CC2 | 156.21 | 41.8297 | 0.5076 | 4 | 1 | 18 | 34.03 |
NC1=CC2=C(OC2)C=C1Cl | Nc1cc2c(cc1Cl)OC2 | false | CC1CC2CCC2CC1C | c1ccc2c(c1)CO2 | 155.584 | 40.1964 | 1.8146 | 2 | 1 | 16 | 35.25 |
N#CCC1=CSC=C1C#N | N#CCc1cscc1C#N | false | CCCC1CCCC1CC | c1ccsc1 | 148.19 | 38.351 | 1.68586 | 3 | 0 | 14 | 47.58 |
COC(=C)C1=CC(O)=CS1 | C=C(OC)c1cc(O)cs1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 156.206 | 42.0268 | 2.0708 | 3 | 1 | 18 | 29.46 |
NN=CC1=CSC(C=C)=N1 | C=Cc1nc(C=NN)cs1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 153.21 | 43.9864 | 1.0787 | 4 | 1 | 17 | 51.27 |
CNN1CC(=C)NS1(=O)=O | C=C1CN(NC)S(=O)(=O)N1 | false | CCC1CC(C)CC1(C)C | C=C1CNS(=O)(=O)N1 | 163.202 | 36.9612 | -1.2155 | 3 | 2 | 19 | 61.44 |
NN=C1SC2=C(CCC2)S1 | NN=c1sc2c(s1)CCC2 | false | CCC1CC2CCCC2C1 | N=c1sc2c(s1)CCC2 | 172.278 | 43.9714 | 1.0727 | 4 | 1 | 18 | 38.38 |
CCOC(=C)C1=NN=NS1 | C=C(OCC)c1nnns1 | false | CCCC(C)C1CCCC1 | c1nnns1 | 157.198 | 38.364 | 0.9403 | 5 | 0 | 17 | 47.9 |
NN=C1C=CSN1CC=C | C=CCn1sccc1=NN | false | CCCC1CCCC1CC | N=c1ccs[nH]1 | 155.226 | 42.2564 | 0.51 | 4 | 1 | 19 | 43.31 |
CC1OS(=O)(=O)CC2NC12 | CC1OS(=O)(=O)CC2NC21 | false | CC1CC(C)(C)CC2CC12 | O=S1(=O)CC2NC2CO1 | 163.198 | 35.0455 | -0.9247 | 4 | 1 | 19 | 65.31 |
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