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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CNN(CC=C)C(=S)NO | C=CCN(NC)C(=S)NO | false | CCCC(CC)C(C)CC | 161.23 | 43.4829 | -0.1275 | 3 | 3 | 21 | 47.53 | |
NC(=S)NC(=O)NCC=C | C=CCNC(=O)NC(N)=S | false | CCCCC(C)CC(C)C | 159.214 | 43.5168 | -0.2848 | 2 | 3 | 19 | 67.15 | |
CC(C)(O)CNS(C)(=O)=O | CC(C)(O)CNS(C)(=O)=O | true | CC(C)(C)CCC(C)(C)C | 167.23 | 39.1443 | -0.6935 | 3 | 2 | 23 | 66.4 | |
CCC1=C(O)C(Cl)=CN1C | CCc1c(O)c(Cl)cn1C | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 159.616 | 41.4658 | 1.9465 | 2 | 1 | 20 | 25.16 |
CC=CC(CN)S(N)(=O)=O | CC=CC(CN)S(N)(=O)=O | true | CCCC(CC)C(C)(C)C | 164.23 | 40.7636 | -0.8217 | 3 | 2 | 22 | 86.18 | |
NC=CC1=CC(Cl)=CN=N1 | NC=Cc1cc(Cl)cnn1 | false | CCCC1CCCC(C)C1 | c1ccnnc1 | 155.588 | 40.2634 | 1.0594 | 3 | 1 | 16 | 51.8 |
NCC1=CC=C(S1)C(N)=O | NCc1ccc(C(N)=O)s1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 156.21 | 40.7283 | 0.3057 | 3 | 2 | 18 | 69.11 |
NC(C#C)C1=C(Cl)C=CN1 | C#CC(N)c1[nH]ccc1Cl | false | CCC(C)C1CCCC1C | c1cc[nH]c1 | 154.6 | 41.5641 | 1.3011 | 1 | 2 | 17 | 41.81 |
NC1=C(Cl)C=C(S1)C1CN1 | Nc1sc(C2CN2)cc1Cl | false | CC1CC(C2CC2)CC1C | c1csc(C2CN2)c1 | 174.656 | 44.4851 | 1.628 | 3 | 2 | 17 | 47.96 |
CCC(N)C1=C(N)SC=N1 | CCC(N)c1ncsc1N | false | CCC(C)C1CCCC1C | c1cscn1 | 157.242 | 43.7458 | 1.1351 | 4 | 2 | 21 | 64.93 |
CNCC=CS(=O)(=O)CO | CNCC=CS(=O)(=O)CO | true | CCCCCC(C)(C)CC | 165.214 | 39.0723 | -0.9159 | 4 | 2 | 21 | 66.4 | |
CCON(C=CC)C(N)=S | CC=CN(OCC)C(N)=S | false | CCCC(CCC)C(C)C | 160.242 | 45.0644 | 1.0171 | 2 | 1 | 22 | 38.49 | |
NN1C=CCCCNC1=S | NN1C=CCCCNC1=S | true | CC1CCCCCCC1C | S=C1NC=CCCCN1 | 157.242 | 45.0011 | 0.3441 | 2 | 2 | 21 | 41.29 |
C=COC=CC1=CSN=N1 | C=COC=Cc1csnn1 | false | CCCCCC1CCCC1 | c1csnn1 | 154.194 | 40.225 | 1.6689 | 4 | 0 | 16 | 35.01 |
CS(=O)(=O)C1CNC(=O)N1 | CS(=O)(=O)C1CNC(=O)N1 | true | CC1CCC(C(C)(C)C)C1 | O=C1NCCN1 | 164.186 | 35.1662 | -1.3301 | 3 | 2 | 18 | 75.27 |
CN1C(CO)C2CN2C1=S | CN1C(=S)N2CC2C1CO | false | CCC1C(C)C(C)C2CC12 | S=C1NCC2CN12 | 158.226 | 41.7288 | -0.7382 | 2 | 1 | 20 | 26.48 |
CC(C)NCCNC(N)=S | CC(C)NCCNC(N)=S | true | CC(C)CCCCC(C)C | 161.274 | 47.9268 | -0.1824 | 2 | 3 | 25 | 50.08 | |
N=C1NSC(=N1)C1CCO1 | N=c1nc(C2CCO2)s[nH]1 | false | CC1CCC(C2CCC2)C1 | N=c1nc(C2CCO2)s[nH]1 | 157.198 | 35.6294 | 0.41207 | 4 | 2 | 17 | 61.76 |
CC=CC1=C(C)SC(O)=C1 | CC=Cc1cc(O)sc1C | false | CCCC1CC(C)CC1C | c1ccsc1 | 154.234 | 45.4288 | 2.79522 | 2 | 1 | 20 | 20.23 |
CS(=O)(=O)N1CCC2CN12 | CS(=O)(=O)N1CCC2CN21 | false | CC(C)(C)C1CCC2CC21 | C1CC2CN2N1 | 162.214 | 36.6608 | -0.7491 | 3 | 0 | 20 | 40.39 |
ONC(=S)N(CC=C)N=C | C=CCN(N=C)C(=S)NO | false | CCCC(CC)C(C)CC | 159.214 | 43.9722 | 0.3537 | 3 | 2 | 19 | 47.86 | |
CNC1=CC2=C(S1)C=CC2 | CNc1cc2c(s1)C=CC2 | false | CCC1CC2CCCC2C1 | C1=Cc2sccc2C1 | 151.234 | 46.6037 | 2.3591 | 2 | 1 | 19 | 12.03 |
CCONC1=NSN=C1C | CCONc1nsnc1C | false | CCCCC1CCCC1C | c1cnsn1 | 159.214 | 39.8947 | 1.20992 | 5 | 1 | 19 | 47.04 |
CCC1=C(Cl)C=CNC1=O | CCc1c(Cl)cc[nH]c1=O | false | CCC1C(C)CCCC1C | O=c1cccc[nH]1 | 157.6 | 41.4507 | 1.5907 | 1 | 1 | 18 | 32.86 |
NC(=S)NC=CC=CCO | NC(=S)NC=CC=CCO | true | CCCCCCCC(C)C | 158.226 | 45.2869 | -0.1182 | 2 | 3 | 20 | 58.28 | |
CC1=C(CN)C(O)=C(O)S1 | Cc1sc(O)c(O)c1CN | false | CCC1C(C)CC(C)C1C | c1ccsc1 | 159.21 | 40.277 | 0.92642 | 4 | 3 | 19 | 66.48 |
CNN1C=CC2=C1N=CS2 | CNn1ccc2scnc21 | false | CCC1CCC2CCCC12 | c1cc2scnc2[nH]1 | 153.21 | 42.8947 | 1.2711 | 4 | 1 | 17 | 29.85 |
C=CC1=NSC2=C1SN=C2 | C=Cc1nsc2cnsc12 | false | CCC1CCC2CCCC12 | c1nsc2cnsc12 | 168.246 | 45.383 | 2.3958 | 4 | 0 | 14 | 25.78 |
C1CC1C#CC1=NSC=N1 | C(#CC1CC1)c1ncsn1 | false | C1CCC(CCC2CC2)C1 | C(#CC1CC1)c1ncsn1 | 150.206 | 39.511 | 1.2996 | 3 | 0 | 16 | 25.78 |
CC1=CC2=C(C1)SN=C2C | CC1=Cc2c(C)nsc2C1 | false | CC1CC2CCC(C)C2C1 | C1=Cc2cnsc2C1 | 151.234 | 44.206 | 2.41092 | 2 | 0 | 19 | 12.89 |
CNC1=C(CC=C)SC=N1 | C=CCc1scnc1NC | false | CCCC1CCCC1CC | c1cscn1 | 154.238 | 45.5617 | 1.9133 | 3 | 1 | 20 | 24.92 |
CC=CC1=C(O)C(C)=NS1 | CC=Cc1snc(C)c1O | false | CCCC1CCC(C)C1C | c1cnsc1 | 155.222 | 43.2238 | 2.19022 | 3 | 1 | 19 | 33.12 |
CC(C)=CCCS(C)(=O)=O | CC(C)=CCCS(C)(=O)=O | true | CC(C)CCCC(C)(C)C | 162.254 | 43.7588 | 1.3873 | 2 | 0 | 24 | 34.14 | |
CC1=CNC2=C(N)SC=C12 | Cc1c[nH]c2c(N)scc12 | false | CC1CCC2C(C)CCC12 | c1cc2cscc2[nH]1 | 152.222 | 45.3251 | 2.12002 | 2 | 2 | 18 | 41.81 |
CC(N)C1=C(C=C)N=NS1 | C=Cc1nnsc1C(C)N | false | CCC1CCCC1C(C)C | c1csnn1 | 155.226 | 42.6024 | 1.2008 | 4 | 1 | 19 | 51.8 |
CS(=O)(=O)CC(=O)C1CC1 | CS(=O)(=O)CC(=O)C1CC1 | true | CC(CC(C)(C)C)C1CC1 | C1CC1 | 162.21 | 37.4418 | 0.0101 | 3 | 0 | 20 | 51.21 |
O=S1(=O)C2NC3CNC2C13 | O=S1(=O)C2NC3CNC2C31 | false | CC1(C)C2CC3CCC2C31 | O=S1(=O)C2NC3CNC2C31 | 160.198 | 35.2102 | -1.9469 | 4 | 2 | 18 | 58.2 |
CN1CC2=C(C1)SC(=O)S2 | CN1Cc2sc(=O)sc2C1 | false | CC1CC2CC(C)CC2C1 | O=c1sc2c(s1)CNC2 | 173.262 | 43.637 | 1.1152 | 4 | 0 | 17 | 20.31 |
NC1C2OC3=CSN=C3C12 | NC1C2Oc3csnc3C12 | false | CC1C2CC3CCCC3C12 | c1snc2c1OC1CC21 | 154.194 | 37.2464 | 0.3286 | 4 | 1 | 16 | 48.14 |
OCC1=CS(=O)(=O)CC1=O | O=C1CS(=O)(=O)C=C1CO | false | CCC1CC(C)(C)CC1C | O=C1C=CS(=O)(=O)C1 | 162.166 | 33.9626 | -1.1399 | 4 | 1 | 16 | 71.44 |
CCC1=CSC(CN)=C1N | CCc1csc(CN)c1N | false | CCC1CCC(CC)C1C | c1ccsc1 | 156.254 | 46.0008 | 1.3514 | 3 | 2 | 22 | 52.04 |
NC1=NC(=NS1)C#CC#N | N#CC#Cc1nsc(N)n1 | false | CCCCC1CCC(C)C1 | c1ncsn1 | 150.166 | 36.8124 | -0.00462 | 5 | 1 | 12 | 75.59 |
CC1=CN=CC(Cl)=C1C=C | C=Cc1c(C)cncc1Cl | false | CCC1C(C)CCCC1C | c1ccncc1 | 153.612 | 44.075 | 2.68642 | 1 | 0 | 18 | 12.89 |
CCN1C=CC2=C1SC=C2 | CCn1ccc2ccsc21 | false | CCC1CCC2CCCC12 | c1cc2ccsc2[nH]1 | 151.234 | 45.489 | 2.7227 | 2 | 0 | 19 | 4.93 |
N=C1NS(=O)(=O)CCCO1 | N=C1NS(=O)(=O)CCCO1 | true | CC1CCCCC(C)(C)C1 | N=C1NS(=O)(=O)CCCO1 | 164.186 | 35.2182 | -0.73913 | 4 | 2 | 18 | 79.25 |
CN=C1NCS(=O)(=O)CO1 | CN=C1NCS(=O)(=O)CO1 | true | CCC1CCC(C)(C)CC1 | N=C1NCS(=O)(=O)CO1 | 164.186 | 36.2335 | -1.0782 | 4 | 1 | 18 | 67.76 |
ONC(=S)N1CC(=C)C=C1 | C=C1C=CN(C(=S)NO)C1 | false | CCC(C)C1CCC(C)C1 | C=C1C=CNC1 | 156.21 | 42.5062 | 0.6356 | 2 | 2 | 18 | 35.5 |
NCC(=CC#C)S(N)(=O)=O | C#CC=C(CN)S(N)(=O)=O | false | CCCC(CC)C(C)(C)C | 160.198 | 39.0776 | -1.2493 | 3 | 2 | 18 | 86.18 | |
C=CC#CCC1=CN=NS1 | C=CC#CCc1cnns1 | false | CCCCCC1CCCC1 | c1csnn1 | 150.206 | 41.586 | 1.27 | 3 | 0 | 16 | 25.78 |
C=CC12OC1COS2(=O)=O | C=CC12OC1COS2(=O)=O | true | CCC12CC1CCC2(C)C | O=S1(=O)OCC2OC21 | 162.166 | 32.6728 | -0.3725 | 4 | 0 | 16 | 55.9 |
CCC1COCS(=O)(=O)O1 | CCC1COCS(=O)(=O)O1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)COCCO1 | 166.198 | 34.9028 | 0.0991 | 4 | 0 | 20 | 52.6 |
CC1=NSC=C1CCCN | Cc1nscc1CCCN | false | CCCCC1CCCC1C | c1cnsc1 | 156.254 | 44.2264 | 1.34282 | 3 | 1 | 22 | 38.91 |
C=CC1=NS(=O)(=O)C(=O)N1 | C=CC1=NS(=O)(=O)C(=O)N1 | true | CCC1CC(C)C(C)(C)C1 | O=C1NC=NS1(=O)=O | 160.154 | 35.0835 | -0.3761 | 3 | 1 | 14 | 75.6 |
NCC#CC1=CSC(O)=C1 | NCC#Cc1csc(O)c1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 153.206 | 41.9162 | 0.7639 | 3 | 2 | 17 | 46.25 |
S=C1NCCON1CC#C | C#CCN1OCCNC1=S | false | CCCC1CCCCC1C | S=C1NCCON1 | 156.21 | 42.0917 | -0.2587 | 2 | 1 | 18 | 24.5 |
O=CC1=C2N=CN=C2SN1 | O=Cc1[nH]sc2ncnc1-2 | false | CCC1CCC2CCCC12 | c1nc2c[nH]sc-2n1 | 153.166 | 36.2692 | 0.7835 | 4 | 1 | 13 | 58.64 |
N#CCCNC1=CSN=N1 | N#CCCNc1csnn1 | false | CCCCCC1CCCC1 | c1csnn1 | 154.198 | 38.6287 | 0.86368 | 5 | 1 | 16 | 61.6 |
CCC1=C(CC#C)SN=C1 | C#CCc1sncc1CC | false | CCCC1CCCC1CC | c1cnsc1 | 151.234 | 44.029 | 1.8812 | 2 | 0 | 19 | 12.89 |
CS(=O)(=O)N1NCCC=C1 | CS(=O)(=O)N1C=CCCN1 | false | CC(C)(C)C1CCCCC1 | C1=CNNCC1 | 162.214 | 38.4425 | -0.33 | 3 | 1 | 20 | 49.41 |
OC12CC1C1CN1S2(=O)=O | O=S1(=O)N2CC2C2CC21O | false | CC1(C)C2CC2C2CC21C | O=S1(=O)C2CC2C2CN21 | 161.182 | 32.4706 | -1.2775 | 3 | 1 | 17 | 57.38 |
CCC(C)S(=O)(=O)C(C)=O | CCC(C)S(=O)(=O)C(C)=O | true | CCC(C)C(C)(C)C(C)C | 164.226 | 39.3538 | 0.7462 | 3 | 0 | 22 | 51.21 | |
CN1CS(=O)(=O)NCC1=O | CN1CS(=O)(=O)NCC1=O | true | CC1CCC(C)(C)CC1C | O=C1CNS(=O)(=O)CN1 | 164.186 | 34.5595 | -1.6647 | 3 | 1 | 18 | 66.48 |
OC1CC11NCCS1(=O)=O | O=S1(=O)CCNC12CC2O | false | CC1CC12CCCC2(C)C | O=S1(=O)CCNC12CC2 | 163.198 | 35.1443 | -1.5347 | 4 | 2 | 19 | 66.4 |
CC1(N)CN2SC(=O)C=C12 | CC1(N)Cn2sc(=O)cc21 | false | CC1CC2CC(C)(C)C2C1 | O=c1cc2n(s1)CC2 | 156.21 | 40.1184 | 0.0973 | 4 | 1 | 18 | 48.02 |
CNS(=O)(=O)C1OC1C=C | C=CC1OC1S(=O)(=O)NC | false | CCC1CC1C(C)(C)CC | C1CO1 | 163.198 | 36.8375 | -0.5535 | 3 | 1 | 19 | 58.7 |
O=CCC(=O)S(=O)(=O)C#C | C#CS(=O)(=O)C(=O)CC=O | false | CCCC(C)C(C)(C)CC | 160.15 | 33.4408 | -0.8925 | 4 | 0 | 14 | 68.28 | |
CC1CC1C(N)S(O)(=O)=O | CC1CC1C(N)S(=O)(=O)O | false | CC1CC1C(C)C(C)(C)C | C1CC1 | 165.214 | 36.795 | -0.185 | 3 | 2 | 21 | 80.39 |
O=S1(=O)OCC11CN=CN1 | O=S1(=O)OCC12CN=CN2 | false | CC1(C)CCC12CCCC2 | O=S1(=O)OCC12CN=CN2 | 162.17 | 34.0975 | -1.3258 | 5 | 1 | 16 | 67.76 |
NCCNC1=C(Cl)C=CS1 | NCCNc1sccc1Cl | false | CCCCC1CCCC1C | c1ccsc1 | 176.672 | 46.8731 | 1.7721 | 3 | 2 | 19 | 38.05 |
NC1=NC2=C(CC=CC2)S1 | Nc1nc2c(s1)CC=CC2 | false | CC1CC2CCCCC2C1 | C1=CCc2scnc2C1 | 152.222 | 43.0744 | 1.3801 | 3 | 1 | 18 | 38.91 |
CN=C1N(C)C=CS1(=O)=O | CN=C1N(C)C=CS1(=O)=O | true | CCC1C(C)CCC1(C)C | N=C1NC=CS1(=O)=O | 160.198 | 39.1818 | -0.1964 | 3 | 0 | 18 | 49.74 |
OC1=CC=C(Cl)C(=N)C=C1 | N=c1ccc(O)ccc1Cl | false | CC1CCC(C)C(C)CC1 | N=c1cccccc1 | 155.584 | 38.9715 | 1.52507 | 2 | 2 | 16 | 44.08 |
CC1=CC2=C(O)SC=C2C1 | CC1=Cc2c(csc2O)C1 | false | CC1CC2CCC(C)C2C1 | C1=Cc2cscc2C1 | 152.218 | 43.3388 | 2.4131 | 2 | 1 | 18 | 20.23 |
CCC1=C(OC=O)SN=C1 | CCc1cnsc1OC=O | false | CCCC1CCCC1CC | c1cnsc1 | 157.194 | 38.184 | 1.2407 | 4 | 0 | 17 | 39.19 |
C1CC2=CNSC2=NN=C1 | C1=NN=C2SNC=C2CC1 | false | C1CCC2CCCC2CC1 | C1=NN=C2SNC=C2CC1 | 153.21 | 43.9707 | 1.2998 | 4 | 1 | 17 | 36.75 |
CN(C=C)S(=O)(=O)C=NN | C=CN(C)S(=O)(=O)C=NN | false | CCCC(C)(C)C(C)CC | 163.202 | 39.5592 | -0.7065 | 4 | 1 | 19 | 75.76 | |
CCCN1SC(=O)C(N)=C1 | CCCn1cc(N)c(=O)s1 | false | CCCC1CC(C)C(C)C1 | O=c1cc[nH]s1 | 158.226 | 43.2824 | 0.902 | 4 | 1 | 20 | 48.02 |
NC1(CC1)C1=CNC(=N)S1 | N=c1[nH]cc(C2(N)CC2)s1 | false | CC1CCC(C2(C)CC2)C1 | N=c1[nH]cc(C2CC2)s1 | 155.226 | 39.6238 | 0.50347 | 3 | 3 | 19 | 65.66 |
CCC1=NSC(C)=C1CC | CCc1nsc(C)c1CC | false | CCC1CCC(C)C1CC | c1cnsc1 | 155.266 | 45.607 | 2.57632 | 2 | 0 | 23 | 12.89 |
CCN1CC2=C(O)SC=C12 | CCN1Cc2c1csc2O | false | CCC1CC2C(C)CCC12 | c1scc2c1CN2 | 155.222 | 42.7078 | 1.7936 | 3 | 1 | 19 | 23.47 |
C=C1C=CS(=O)(=O)C11CO1 | C=C1C=CS(=O)(=O)C12CO2 | false | CC1CCC(C)(C)C12CC2 | C=C1C=CS(=O)(=O)C12CO2 | 158.178 | 35.8828 | 0.2112 | 3 | 0 | 16 | 46.67 |
CN=C(N)S(=O)(=O)CC=C | C=CCS(=O)(=O)C(N)=NC | false | CCCC(C)(C)C(C)CC | 162.214 | 41.5302 | -0.4683 | 3 | 1 | 20 | 72.52 | |
CC#CCN1SC=CC1=N | CC#CCn1sccc1=N | false | CCCCC1CCCC1C | N=c1ccs[nH]1 | 152.222 | 41.6137 | 1.05237 | 3 | 1 | 18 | 28.78 |
O=C1CC2OC1CS2(=O)=O | O=C1CC2OC1CS2(=O)=O | true | CC1CC2CC1CC2(C)C | O=C1CC2OC1CS2(=O)=O | 162.166 | 32.0718 | -0.9011 | 4 | 0 | 16 | 60.44 |
CC1CC(=N)NNS1(=O)=O | CC1CC(=N)NNS1(=O)=O | true | CC1CCC(C)(C)C(C)C1 | N=C1CCS(=O)(=O)NN1 | 163.202 | 36.9969 | -0.82013 | 3 | 3 | 19 | 82.05 |
CCC(=O)N1CCNC1=S | CCC(=O)N1CCNC1=S | true | CCC(C)C1CCCC1C | S=C1NCCN1 | 158.226 | 42.6047 | 0.1131 | 2 | 1 | 20 | 32.34 |
CS(=O)(=O)C1=CC(O)CO1 | CS(=O)(=O)C1=CC(O)CO1 | true | CC1CCC(C(C)(C)C)C1 | C1=COCC1 | 164.182 | 34.8856 | -0.7365 | 4 | 1 | 18 | 63.6 |
NC(=S)N1CC(CN1)C#N | N#CC1CNN(C(N)=S)C1 | false | CCC1CCC(C(C)C)C1 | C1CNNC1 | 156.214 | 40.5971 | -0.81002 | 3 | 2 | 18 | 65.08 |
C=C1C2CCC1S(=O)(=O)N2 | C=C1C2CCC1S(=O)(=O)N2 | true | CC1C2CCC1C(C)(C)C2 | C=C1C2CCC1S(=O)(=O)N2 | 159.21 | 38.0055 | 0.0066 | 2 | 1 | 19 | 46.17 |
CCS(=O)(=O)C1=NC=NO1 | CCS(=O)(=O)c1ncno1 | false | CCC(C)(C)C1CCCC1 | c1ncon1 | 162.17 | 32.0248 | -0.1368 | 5 | 0 | 16 | 73.06 |
CC1=CN=NC2=CSC=C12 | Cc1cnnc2cscc12 | false | CC1CCCC2CCCC12 | c1cc2cscc2nn1 | 150.206 | 42.152 | 1.99972 | 3 | 0 | 16 | 25.78 |
CON(C)S(=O)(=O)CC=C | C=CCS(=O)(=O)N(C)OC | false | CCCC(C)(C)C(C)CC | 165.214 | 38.7558 | -0.0046 | 3 | 0 | 21 | 46.61 | |
O=C(N1CC1)C1=NSN=C1 | O=C(c1cnsn1)N1CC1 | false | CC(C1CCCC1)C1CC1 | O=C(c1cnsn1)N1CC1 | 155.182 | 35.8125 | -0.0061 | 4 | 0 | 15 | 45.86 |
S=C1NN=CCC(N1)C#N | N#CC1CC=NNC(=S)N1 | false | CCC1CCCCC(C)C1 | S=C1NCCC=NN1 | 154.198 | 41.3794 | -0.26782 | 3 | 2 | 16 | 60.21 |
NN1C(=N)SC2=C1CCO2 | N=c1sc2c(n1N)CCO2 | false | CC1CC2CCCC2C1C | N=c1[nH]c2c(s1)OCC2 | 157.198 | 37.5131 | -0.32223 | 5 | 2 | 17 | 64.03 |
NC1=C(CC#C)SC=C1O | C#CCc1scc(O)c1N | false | CCCC1CCC(C)C1C | c1ccsc1 | 153.206 | 42.9332 | 1.2116 | 3 | 2 | 17 | 46.25 |
O=S1(=O)C2OC2C2CCC12 | O=S1(=O)C2CCC2C2OC21 | false | CC1(C)C2CCC2C2CC21 | O=S1(=O)C2CCC2C2OC21 | 160.194 | 34.0928 | -0.0817 | 3 | 0 | 18 | 46.67 |
NC1=CC2=C(S1)C(O)CO2 | Nc1cc2c(s1)C(O)CO2 | false | CC1CC2CCC(C)C2C1 | c1cc2c(s1)CCO2 | 157.194 | 39.1862 | 0.7561 | 4 | 2 | 17 | 55.48 |
CN1C=NC2=C(C)SC=C12 | Cc1scc2c1ncn2C | false | CC1CCC2C(C)CCC12 | c1nc2cscc2[nH]1 | 152.222 | 43.328 | 1.94322 | 3 | 0 | 18 | 17.82 |
NC1=CN=CC2=CSC=C12 | Nc1cncc2cscc12 | false | CC1CCCC2CCCC12 | c1cc2cscc2cn1 | 150.206 | 44.0324 | 1.8785 | 3 | 1 | 16 | 38.91 |
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