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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
COCCCC1=NN=NS1 | COCCCc1nnns1 | false | CCCCCC1CCCC1 | c1nnns1 | 159.214 | 37.901 | 0.5121 | 5 | 0 | 19 | 47.9 |
NC1=CC2=C(N1)SNC2=O | Nc1cc2c(=O)[nH]sc2[nH]1 | false | CC1CC2CCC(C)C2C1 | O=c1[nH]sc2[nH]ccc12 | 155.182 | 41.2088 | 0.4999 | 3 | 3 | 15 | 74.67 |
CC(C=O)C1=CN=C(C)S1 | Cc1ncc(C(C)C=O)s1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 155.222 | 41.33 | 1.75392 | 3 | 0 | 19 | 29.96 |
NC1=CC(C#N)=C(CO)S1 | N#Cc1cc(N)sc1CO | false | CCC1CC(C)CC1CC | c1ccsc1 | 154.194 | 39.3692 | 0.69428 | 4 | 2 | 16 | 70.04 |
CCC1=C(CNC)SC=N1 | CCc1ncsc1CNC | false | CCCC1CCCC1CC | c1cscn1 | 156.254 | 44.2557 | 1.4249 | 3 | 1 | 22 | 24.92 |
OCC1=C(O)SC(C=C)=N1 | C=Cc1nc(CO)c(O)s1 | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 157.194 | 39.7926 | 0.984 | 4 | 2 | 17 | 53.35 |
CC1CCCC2=NSC=C12 | CC1CCCc2nscc21 | false | CC1CCCC2CCCC12 | c1snc2c1CCCC2 | 153.25 | 43.467 | 2.5829 | 2 | 0 | 21 | 12.89 |
C1C2NC3=NSC=C3OC12 | c1snc2c1OC1CC1N2 | false | C1CC2CC3CC3CC2C1 | c1snc2c1OC1CC1N2 | 154.194 | 38.5577 | 1.0883 | 4 | 1 | 16 | 34.15 |
CC(C)(CO)C1=CN=NS1 | CC(C)(CO)c1cnns1 | false | CCC(C)(C)C1CCCC1 | c1csnn1 | 158.226 | 40.0208 | 0.808 | 4 | 1 | 20 | 46.01 |
CC(C)C(=C)NC(=S)NO | C=C(NC(=S)NO)C(C)C | false | CCC(C)CC(C)C(C)C | 160.242 | 44.6339 | 1.0094 | 2 | 3 | 22 | 44.29 | |
CCCCCOS(N)(=O)=O | CCCCCOS(N)(=O)=O | true | CCCCCCC(C)(C)C | 167.23 | 38.5842 | 0.3967 | 3 | 1 | 23 | 69.39 | |
OCC1=CN2C=NSC2=N1 | OCc1cn2cnsc2n1 | false | CCC1CC2CCCC2C1 | c1cn2cnsc2n1 | 155.182 | 36.7868 | 0.2831 | 5 | 1 | 15 | 50.42 |
CC1=C(O)C(CCN)=NS1 | Cc1snc(CCN)c1O | false | CCCC1CCC(C)C1C | c1cnsc1 | 158.226 | 41.2742 | 0.65832 | 4 | 2 | 20 | 59.14 |
CC=CC1=NN(O)C=C1Cl | CC=Cc1nn(O)cc1Cl | false | CCCC1CC(C)CC1C | c1cn[nH]c1 | 158.588 | 39.1295 | 1.8069 | 3 | 1 | 17 | 38.05 |
OC1CC1C1=CSNC1=O | O=c1[nH]scc1C1CC1O | false | CC1CCCC1C1CC1C | O=c1[nH]scc1C1CC1 | 157.194 | 38.3045 | 0.2846 | 3 | 2 | 17 | 53.09 |
OC12COC1S(=O)(=O)C=C2 | O=S1(=O)C=CC2(O)COC21 | false | CC1(C)CCC2(C)CCC12 | O=S1(=O)C=CC2COC21 | 162.166 | 32.7496 | -0.9841 | 4 | 1 | 16 | 63.6 |
CNCC=C(C)NC(N)=S | CNCC=C(C)NC(N)=S | true | CCCCC(C)CC(C)C | 159.258 | 47.6048 | -0.0572 | 2 | 3 | 23 | 50.08 | |
CNCC1COCS1(=O)=O | CNCC1COCS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)CCOC1 | 165.214 | 37.4535 | -1.0231 | 4 | 1 | 21 | 55.4 |
CC1=C2NCC(O)C2=NS1 | Cc1snc2c1NCC2O | false | CC1CCC2C(C)CCC12 | c1snc2c1NCC2 | 156.21 | 40.3005 | 0.91042 | 4 | 2 | 18 | 45.15 |
CS(=O)(=O)CCC#CC#C | C#CC#CCCS(C)(=O)=O | false | CCCCCCC(C)(C)C | 156.206 | 40.9368 | 0.0577 | 2 | 0 | 18 | 34.14 | |
CN1C(CO)C(N)S1(=O)=O | CN1C(CO)C(N)S1(=O)=O | true | CCC1C(C)C(C)(C)C1C | O=S1(=O)CCN1 | 166.202 | 35.532 | -2.0927 | 4 | 2 | 20 | 83.63 |
CN(NCC=C)S(N)(=O)=O | C=CCNN(C)S(N)(=O)=O | false | CCCCC(C)C(C)(C)C | 165.218 | 39.0699 | -1.1877 | 3 | 2 | 21 | 75.43 | |
NC1=C2SC=CN2C(=N)O1 | N=c1oc(N)c2sccn12 | false | CC1CC(C)C2CCCC12 | N=c1occ2sccn12 | 155.182 | 37.8071 | 0.65547 | 5 | 2 | 15 | 67.42 |
CCNC1=NN(C)SC1=O | CCNc1nn(C)sc1=O | false | CCCC1CC(C)CC1C | O=c1cn[nH]s1 | 159.214 | 41.5187 | 0.2736 | 5 | 1 | 19 | 46.92 |
OCC1=CS(=O)(=O)NNC1 | O=S1(=O)C=C(CO)CNN1 | false | CCC1CCCC(C)(C)C1 | O=S1(=O)C=CCNN1 | 164.186 | 35.227 | -1.6998 | 4 | 3 | 18 | 78.43 |
ON1CC(CC=C)NC1=S | C=CCC1CN(O)C(=S)N1 | false | CCCC1CC(C)C(C)C1 | S=C1NCCN1 | 158.226 | 42.8282 | 0.5104 | 2 | 2 | 20 | 35.5 |
COC1=C(CCO)C=CS1 | COc1sccc1CCO | false | CCCC1CCCC1CC | c1ccsc1 | 158.222 | 41.6608 | 1.2915 | 3 | 1 | 20 | 29.46 |
CC1COC=NNC(=S)N1 | CC1COC=NNC(=S)N1 | true | CC1CCCCCC(C)C1 | S=C1NCCOC=NN1 | 159.214 | 42.7754 | -0.1875 | 3 | 2 | 19 | 45.65 |
NC1=C2OCC2=C(S1)C#C | C#Cc1sc(N)c2c1CO2 | false | CCC1CC(C)C2CCC12 | c1scc2c1CO2 | 151.19 | 40.9984 | 1.204 | 3 | 1 | 15 | 35.25 |
CC1=C(SC(CO)=C1)C#C | C#Cc1sc(CO)cc1C | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 152.218 | 42.9138 | 1.53012 | 2 | 1 | 18 | 20.23 |
S=C1NOCC=CC=NN1 | S=C1NN=CC=CCON1 | false | CC1CCCCCCCC1 | S=C1NN=CC=CCON1 | 157.198 | 42.4534 | -0.0623 | 3 | 2 | 17 | 45.65 |
CCN(CC=C)S(N)(=O)=O | C=CCN(CC)S(N)(=O)=O | false | CCCC(CC)C(C)(C)C | 164.23 | 40.5512 | -0.3022 | 2 | 1 | 22 | 63.4 | |
CC(NCS(N)(=O)=O)C=O | CC(C=O)NCS(N)(=O)=O | false | CCC(C)CCC(C)(C)C | 166.202 | 36.6359 | -1.5906 | 4 | 2 | 20 | 89.26 | |
CCCN1SC(=O)C=C1O | CCCn1sc(=O)cc1O | false | CCCC1CC(C)CC1C | O=c1cc[nH]s1 | 159.21 | 40.5348 | 1.0254 | 4 | 1 | 19 | 42.23 |
CC1C2N1C(C)=CS2(=O)=O | CC1=CS(=O)(=O)C2C(C)N12 | false | CC1CC(C)(C)C2C(C)C12 | O=S1(=O)C=CN2CC21 | 159.21 | 37.7658 | 0.3063 | 3 | 0 | 19 | 37.15 |
CC1=CCN(N)S(=O)(=O)N1 | CC1=CCN(N)S(=O)(=O)N1 | true | CC1CCC(C)C(C)(C)C1 | O=S1(=O)NC=CCN1 | 163.202 | 36.7059 | -1.0861 | 3 | 2 | 19 | 75.43 |
CC(C)C1=NSC=C1C#C | C#Cc1csnc1C(C)C | false | CCC1CCCC1C(C)C | c1cnsc1 | 151.234 | 44.138 | 2.2478 | 2 | 0 | 19 | 12.89 |
CN=C1CC2=CNSC2=N1 | CN=C1CC2=CNSC2=N1 | true | CCC1CC2CCCC2C1 | N=C1CC2=CNSC2=N1 | 153.21 | 44.2207 | 0.9522 | 3 | 1 | 17 | 36.75 |
ClC1=CN2OC=CC2=C1Cl | Clc1cn2occc2c1Cl | false | CC1CC2CCCC2C1C | c1cc2ccon2c1 | 176.002 | 39.683 | 2.8391 | 2 | 0 | 13 | 17.55 |
NCC=COS(=O)(=O)C#C | C#CS(=O)(=O)OC=CCN | false | CCCCCC(C)(C)CC | 161.182 | 37.0322 | -0.6041 | 4 | 1 | 17 | 69.39 | |
CC1C(O)S(=O)(=O)C1C#N | CC1C(O)S(=O)(=O)C1C#N | true | CCC1C(C)C(C)C1(C)C | O=S1(=O)CCC1 | 161.182 | 33.4916 | -0.73852 | 4 | 1 | 17 | 78.16 |
NC1=CSC(=N1)C#CC#C | C#CC#Cc1nc(N)cs1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 148.19 | 42.2374 | 0.71 | 3 | 1 | 14 | 38.91 |
NN=CCC1=CC=C(N)S1 | NN=CCc1ccc(N)s1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 155.226 | 45.1148 | 0.8173 | 4 | 2 | 19 | 64.4 |
O=S1(=O)COC2=COCC12 | O=S1(=O)COC2=COCC21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)COC2=COCC21 | 162.166 | 32.6948 | -0.3709 | 4 | 0 | 16 | 52.6 |
NN1CC2=C(SC=C2)N=C1 | NN1C=Nc2sccc2C1 | false | CC1CCC2CCCC2C1 | C1=Nc2sccc2CN1 | 153.21 | 42.2014 | 1.0972 | 4 | 1 | 17 | 41.62 |
CNN=C1OC=C(Cl)C=N1 | CNN=c1ncc(Cl)co1 | false | CCCC1CCC(C)CC1 | N=c1nccco1 | 159.576 | 36.1357 | 0.3631 | 4 | 1 | 16 | 50.42 |
CC#CC1CCOS1(=O)=O | CC#CC1CCOS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)CCCO1 | 160.194 | 36.7268 | 0.1284 | 3 | 0 | 18 | 43.37 |
CCNCC1=NC(C)=CS1 | CCNCc1nc(C)cs1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 156.254 | 44.2317 | 1.56102 | 3 | 1 | 22 | 24.92 |
CN=C1C=CC(Cl)=CN1N | CN=c1ccc(Cl)cn1N | false | CCC1CCC(C)CC1C | N=c1cccc[nH]1 | 157.604 | 41.0794 | 0.3858 | 3 | 1 | 18 | 43.31 |
OC1=C2CS(=O)(=O)N2C=N1 | O=S1(=O)Cc2c(O)ncn21 | false | CC1CCC2C1CC2(C)C | O=S1(=O)Cc2cncn21 | 160.154 | 31.9136 | -0.7198 | 5 | 1 | 14 | 72.19 |
COC1=C(C)C=C(CN)S1 | COc1sc(CN)cc1C | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 157.238 | 43.4994 | 1.52382 | 3 | 1 | 21 | 35.25 |
CCN(CC#C)NC(N)=S | C#CCN(CC)NC(N)=S | false | CCCC(CC)CC(C)C | 157.242 | 46.0011 | -0.3103 | 2 | 2 | 21 | 41.29 | |
CC(C)N(C)C1=NSC=C1 | CC(C)N(C)c1ccsn1 | false | CC(C)C(C)C1CCCC1 | c1cnsc1 | 156.254 | 45.653 | 1.9877 | 3 | 0 | 22 | 16.13 |
CC1=CC(=O)N2C=CSN12 | Cc1cc(=O)n2ccsn12 | false | CC1CC(C)C2CCCC12 | O=c1ccn2sccn12 | 154.194 | 39.73 | 0.76892 | 4 | 0 | 16 | 25.89 |
CC=CS(=O)(=O)CC(N)=N | CC=CS(=O)(=O)CC(=N)N | false | CCCC(C)(C)CC(C)C | 162.214 | 40.5149 | -0.12923 | 3 | 2 | 20 | 84.01 | |
CC1NC1(C=O)S(N)(=O)=O | CC1NC1(C=O)S(N)(=O)=O | true | CCC1(C(C)(C)C)CC1C | C1CN1 | 164.186 | 34.4999 | -1.8382 | 4 | 2 | 18 | 99.17 |
OC1C2NC2C(=C)S1(=O)=O | C=C1C2NC2C(O)S1(=O)=O | false | CC1C2CC2C(C)C1(C)C | C=C1C2NC2CS1(=O)=O | 161.182 | 34.7783 | -1.4127 | 4 | 2 | 17 | 76.31 |
CC1=COC(N2CC2)=C1Cl | Cc1coc(N2CC2)c1Cl | false | CC1CCC(C2CC2)C1C | c1coc(N2CC2)c1 | 157.6 | 40.668 | 2.06142 | 2 | 0 | 18 | 16.15 |
O=C1N=CSN1CCC#C | C#CCCn1scnc1=O | false | CCCCC1CCCC1C | O=c1ncs[nH]1 | 154.194 | 39.824 | 0.3281 | 4 | 0 | 16 | 34.89 |
CC1=CC(C)(O)S(=O)(=O)C1 | CC1=CC(C)(O)S(=O)(=O)C1 | true | CC1CC(C)(C)C(C)(C)C1 | O=S1(=O)CC=CC1 | 162.21 | 38.1676 | 0.0696 | 3 | 1 | 20 | 54.37 |
CNS(=O)(=O)NC(C)(C)C | CNS(=O)(=O)NC(C)(C)C | true | CCC(C)(C)CC(C)(C)C | 166.246 | 40.8682 | -0.1613 | 2 | 2 | 24 | 58.2 | |
CC(=O)N1C=C(Cl)C(Cl)=C1 | CC(=O)n1cc(Cl)c(Cl)c1 | false | CC(C)C1CC(C)C(C)C1 | c1cc[nH]c1 | 178.018 | 40.7525 | 2.455 | 2 | 0 | 15 | 22 |
CC1(N)CS(=O)(=O)OC=C1 | CC1(N)C=COS(=O)(=O)C1 | false | CC1(C)CCCC(C)(C)C1 | O=S1(=O)CCC=CO1 | 163.198 | 36.6042 | -0.4225 | 4 | 1 | 19 | 69.39 |
C=CC(=C)C1=CNC(=O)S1 | C=CC(=C)c1c[nH]c(=O)s1 | false | CCC(C)C1CCC(C)C1 | O=c1[nH]ccs1 | 153.206 | 44.1707 | 1.6356 | 2 | 1 | 17 | 32.86 |
CC1=C(O)NC2=C1N=NS2 | Cc1c(O)[nH]c2snnc12 | false | CC1CC2CCCC2C1C | c1cc2nnsc2[nH]1 | 155.182 | 38.1675 | 1.03342 | 4 | 2 | 15 | 61.8 |
O1C2C=CC1C1=C2SN=N1 | C1=CC2OC1c1nnsc12 | false | C1CC2C3CCC(C3)C2C1 | C1=CC2OC1c1nnsc12 | 152.178 | 35.616 | 1.2203 | 4 | 0 | 14 | 35.01 |
C=C1CNNC(=S)NC=C1 | C=C1C=CNC(=S)NNC1 | false | CC1CCCC(C)CCC1 | C=C1C=CNC(=S)NNC1 | 155.226 | 45.1521 | 0.0386 | 2 | 3 | 19 | 36.09 |
NC1=C(CO)SC(C=O)=C1 | Nc1cc(C=O)sc1CO | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 157.194 | 40.0417 | 0.6351 | 4 | 2 | 17 | 63.32 |
NC(=N)CC1=CC(=O)NS1 | N=C(N)Cc1cc(=O)[nH]s1 | false | CC(C)CC1CCC(C)C1 | O=c1ccs[nH]1 | 157.198 | 40.5578 | -0.08513 | 3 | 3 | 17 | 82.73 |
O=S1(=O)CC2CCN(C2)C1 | O=S1(=O)CC2CCN(C2)C1 | true | CC1(C)CC2CCC(C2)C1 | O=S1(=O)CC2CCN(C2)C1 | 161.226 | 38.3338 | -0.3058 | 3 | 0 | 21 | 37.38 |
CS(=O)(=O)C(C=C)=CC#N | C=CC(=CC#N)S(C)(=O)=O | false | CCCC(CC)C(C)(C)C | 157.194 | 38.7368 | 0.62448 | 3 | 0 | 17 | 57.93 | |
CC(=NO)C1=C(N)SC=C1 | CC(=NO)c1ccsc1N | false | CCC(C)C1CCCC1C | c1ccsc1 | 156.21 | 42.7289 | 1.5285 | 4 | 2 | 18 | 58.61 |
CN(C)S(=O)(=O)CCC#N | CN(C)S(=O)(=O)CCC#N | true | CCCCC(C)(C)C(C)C | 162.214 | 37.7038 | -0.20852 | 3 | 0 | 20 | 61.17 | |
OC1=C2NCC=CC2=NS1 | Oc1snc2c1NCC=C2 | false | CC1CCC2CCCCC12 | C1=Cc2nscc2NC1 | 154.194 | 41.3025 | 1.2874 | 4 | 2 | 16 | 45.15 |
CC1=NC(=CS1)C1CC1N | Cc1nc(C2CC2N)cs1 | false | CC1CCC(C2CC2C)C1 | c1nc(C2CC2)cs1 | 154.238 | 42.1844 | 1.26612 | 3 | 1 | 20 | 38.91 |
C=NN1CC1C1=NSC=C1 | C=NN1CC1c1ccsn1 | false | CCC1CC1C1CCCC1 | c1cc(C2CN2)ns1 | 153.21 | 41.11 | 1.1154 | 4 | 0 | 17 | 28.26 |
O=CN1C=NCCS1(=O)=O | O=CN1C=NCCS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)CCN=CN1 | 162.17 | 35.0488 | -1.1835 | 4 | 0 | 16 | 66.81 |
CC(CC1=CC=NS1)C=O | CC(C=O)Cc1ccns1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 155.222 | 41.046 | 1.5206 | 3 | 0 | 19 | 29.96 |
CCN(CS(C)(=O)=O)N=C | C=NN(CC)CS(C)(=O)=O | false | CCC(CC)CC(C)(C)C | 164.23 | 41.6398 | -0.074 | 4 | 0 | 22 | 49.74 | |
CC1CN2C1CN(C)C2=S | CC1CN2C(=S)N(C)CC12 | false | CC1CC2C(C)CC2C1C | S=C1NCC2CCN12 | 156.254 | 44.886 | 0.537 | 1 | 0 | 22 | 6.48 |
CC(OCC=C)S(O)(=O)=O | C=CCOC(C)S(=O)(=O)O | false | CCCCC(C)C(C)(C)C | 166.198 | 37.1596 | 0.4228 | 3 | 1 | 20 | 63.6 | |
O=C1OCC(C#C)S1(=O)=O | C#CC1COC(=O)S1(=O)=O | false | CCC1CCC(C)C1(C)C | O=C1OCCS1(=O)=O | 160.15 | 32.8888 | -0.4468 | 4 | 0 | 14 | 60.44 |
CC1C2C3OC3C1S2(=O)=O | CC1C2C3OC3C1S2(=O)=O | true | CC1C2C3CC3C1C2(C)C | O=S1(=O)C2CC1C1OC12 | 160.194 | 34.3208 | -0.4309 | 3 | 0 | 18 | 46.67 |
CCC(N)=CS(=O)(=O)C=C | C=CS(=O)(=O)C=C(N)CC | false | CCC(C)CC(C)(C)CC | 161.226 | 41.6782 | 0.7548 | 3 | 1 | 21 | 60.16 | |
CS(=O)(=O)C(O)C(=C)CO | C=C(CO)C(O)S(C)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 166.198 | 37.0764 | -1.1021 | 4 | 2 | 20 | 74.6 | |
O=S(=O)(CCC#C)N1CC1 | C#CCCS(=O)(=O)N1CC1 | false | CCCCC(C)(C)C1CC1 | C1CN1 | 159.21 | 38.8098 | -0.3449 | 2 | 0 | 19 | 37.15 |
C=C1C(=N)NC2=C1N=CS2 | C=C1C(=N)Nc2scnc21 | false | CC1CC2CCCC2C1C | C=C1C(=N)Nc2scnc21 | 151.194 | 42.4974 | 1.55907 | 3 | 2 | 15 | 48.77 |
CCC12CC1S(=O)(=O)OC2 | CCC12COS(=O)(=O)C1C2 | false | CCC12CCC(C)(C)C1C2 | O=S1(=O)OCC2CC21 | 162.21 | 36.0008 | 0.5151 | 3 | 0 | 20 | 43.37 |
C=CS(=O)(=O)C1=CCCO1 | C=CS(=O)(=O)C1=CCCO1 | true | CCC(C)(C)C1CCCC1 | C1=COCC1 | 160.194 | 37.7688 | 0.8064 | 3 | 0 | 18 | 43.37 |
CC1CC2OC1(C)S2(=O)=O | CC1CC2OC1(C)S2(=O)=O | true | CC1CC2CC1(C)C2(C)C | O=S1(=O)C2CCC1O2 | 162.21 | 35.9788 | 0.5135 | 3 | 0 | 20 | 43.37 |
CNC1CCC(=C)S1(=O)=O | C=C1CCC(NC)S1(=O)=O | false | CCC1CCC(C)C1(C)C | C=C1CCCS1(=O)=O | 161.226 | 40.1415 | 0.2542 | 3 | 1 | 21 | 46.17 |
CCC(NC(N)=S)=CC=C | C=CC=C(CC)NC(N)=S | false | CCCC(CC)CC(C)C | 156.254 | 48.4921 | 1.2995 | 1 | 2 | 22 | 38.05 | |
O=CN1CC1C1=CSC=N1 | O=CN1CC1c1cscn1 | false | CCC1CC1C1CCCC1 | c1nc(C2CN2)cs1 | 154.194 | 37.625 | 0.6562 | 3 | 0 | 16 | 32.97 |
C=CN1C2CC(C2)NC1=S | C=CN1C(=S)NC2CC1C2 | false | CCC1C(C)CC2CC1C2 | S=C1NC2CC(C2)N1 | 154.238 | 44.5797 | 0.851 | 1 | 1 | 20 | 15.27 |
CNC1=C(C)SN(N)C1=O | CNc1c(C)sn(N)c1=O | false | CCC1C(C)CC(C)C1C | O=c1ccs[nH]1 | 159.214 | 43.0131 | -0.02628 | 5 | 2 | 19 | 60.05 |
CN1N=CCCONC1=S | CN1N=CCCONC1=S | true | CC1CCCCCCC1C | S=C1NN=CCCON1 | 159.214 | 42.5577 | 0.1138 | 3 | 1 | 19 | 36.86 |
CC=CS(=O)(=O)C(C)(C)O | CC=CS(=O)(=O)C(C)(C)O | true | CCCC(C)(C)C(C)(C)C | 164.226 | 40.0316 | 0.6632 | 3 | 1 | 22 | 54.37 | |
CC#CS(=O)(=O)C#CCO | CC#CS(=O)(=O)C#CCO | true | CCCCC(C)(C)CCC | 158.178 | 37.2316 | -0.6648 | 3 | 1 | 16 | 54.37 | |
CCNC1=C(O)SC=C1O | CCNc1c(O)csc1O | false | CCCC1C(C)CCC1C | c1ccsc1 | 159.21 | 41.8123 | 1.5911 | 4 | 3 | 19 | 52.49 |
CCN1C=NS(=O)(=O)C1=O | CCN1C=NS(=O)(=O)C1=O | true | CCC1CCC(C)(C)C1C | O=C1NC=NS1(=O)=O | 162.17 | 35.1878 | -0.2 | 3 | 0 | 16 | 66.81 |
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