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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
NC1CC1CCNC(N)=S | NC(=S)NCCC1CC1N | false | CC(C)CCCC1CC1C | C1CC1 | 159.258 | 45.4875 | -0.4431 | 2 | 3 | 23 | 64.07 |
CCN(NCCO)C(N)=S | CCN(NCCO)C(N)=S | true | CCCCC(CC)C(C)C | 163.246 | 44.2539 | -0.9512 | 3 | 3 | 23 | 61.52 | |
CCOS(=O)(=O)C(N)CN | CCOS(=O)(=O)C(N)CN | true | CCCC(C)(C)C(C)CC | 168.218 | 37.5756 | -1.4038 | 5 | 2 | 22 | 95.41 | |
C=CCN1CCOS1(=O)=O | C=CCN1CCOS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)NCCO1 | 163.198 | 36.6418 | -0.2506 | 3 | 0 | 19 | 46.61 |
CC1=NC(N)=C(CC=C)S1 | C=CCc1sc(C)nc1N | false | CCCC1CC(C)CC1C | c1cscn1 | 154.238 | 45.1644 | 1.76222 | 3 | 1 | 20 | 38.91 |
CC(C)C1=CN(N)C(=O)S1 | CC(C)c1cn(N)c(=O)s1 | false | CC(C)C1CC(C)C(C)C1 | O=c1[nH]ccs1 | 158.226 | 42.8184 | 0.747 | 4 | 1 | 20 | 48.02 |
CC(C)C1=CC(Cl)=CN1O | CC(C)c1cc(Cl)cn1O | false | CC1CC(C)C(C(C)C)C1 | c1cc[nH]c1 | 159.616 | 40.7155 | 2.5022 | 2 | 1 | 20 | 25.16 |
CC=C(C)CNC(=S)NN | CC=C(C)CNC(=S)NN | true | CCC(C)CCC(C)CC | 159.258 | 47.3548 | 0.2904 | 2 | 3 | 23 | 50.08 | |
CC#CC1=C(C)N=C(N)S1 | CC#Cc1sc(N)nc1C | false | CCCC1CC(C)CC1C | c1cscn1 | 152.222 | 43.8154 | 1.40512 | 3 | 1 | 18 | 38.91 |
CCN1C=C(C)SC1=NC | CCn1cc(C)sc1=NC | false | CCC1CC(C)CC1CC | N=c1[nH]ccs1 | 156.254 | 44.207 | 1.40842 | 3 | 0 | 22 | 17.29 |
CC(=C)N(N)S(=O)(=O)C#C | C#CS(=O)(=O)N(N)C(=C)C | false | CCC(C)(C)C(C)C(C)C | 160.198 | 38.5932 | -0.3838 | 3 | 1 | 18 | 63.4 | |
CCC(=O)S(=O)(=O)N1CC1 | CCC(=O)S(=O)(=O)N1CC1 | true | CCC(C)C(C)(C)C1CC1 | C1CN1 | 163.198 | 35.7908 | -0.4316 | 3 | 0 | 19 | 54.22 |
CC(=O)CC1=C(C)SC=C1 | CC(=O)Cc1ccsc1C | false | CC(C)CC1CCCC1C | c1ccsc1 | 154.234 | 43.441 | 2.18802 | 2 | 0 | 20 | 17.07 |
CCC(=CC=O)S(N)(=O)=O | CCC(=CC=O)S(N)(=O)=O | true | CCCC(CC)C(C)(C)C | 163.198 | 37.5452 | -0.2323 | 3 | 1 | 19 | 77.23 | |
CC1CC1OCS(O)(=O)=O | CC1CC1OCS(=O)(=O)O | false | CC1CC1CCC(C)(C)C | C1CC1 | 166.198 | 35.0696 | 0.2567 | 3 | 1 | 20 | 63.6 |
C=COC1=CSC=C1C=O | C=COc1cscc1C=O | false | CCCC1CCCC1CC | c1ccsc1 | 154.19 | 40.5315 | 2.0829 | 3 | 0 | 16 | 26.3 |
OC1=CNC(OC=C)=C1Cl | C=COc1[nH]cc(O)c1Cl | false | CCCC1CCC(C)C1C | c1cc[nH]c1 | 159.572 | 38.2925 | 1.896 | 2 | 2 | 16 | 45.25 |
CCCC1=NC(=N)N(C)S1 | CCCc1nc(=N)n(C)s1 | false | CCCC1CC(C)C(C)C1 | N=c1ncs[nH]1 | 157.242 | 40.9347 | 0.91357 | 4 | 1 | 21 | 41.67 |
CC1(O)C=CC(O)S1(=O)=O | CC1(O)C=CC(O)S1(=O)=O | true | CC1CCC(C)(C)C1(C)C | O=S1(=O)CC=CC1 | 164.182 | 34.6904 | -1.0021 | 4 | 2 | 18 | 74.6 |
CC(CCO)C1=CC=NS1 | CC(CCO)c1ccns1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 157.238 | 42.2318 | 1.629 | 3 | 1 | 21 | 33.12 |
NC(=O)S(=O)(=O)C=CC#C | C#CC=CS(=O)(=O)C(N)=O | false | CCCCC(C)(C)C(C)C | 159.166 | 36.4762 | -0.3732 | 3 | 1 | 15 | 77.23 | |
CC1C=CCS(=O)(=O)N1C | CC1C=CCS(=O)(=O)N1C | true | CC1CCCC(C)(C)C1C | O=S1(=O)CC=CCN1 | 161.226 | 40.1518 | 0.2063 | 2 | 0 | 21 | 37.38 |
O=S1(=O)CNC2(CCC2)C1 | O=S1(=O)CNC2(CCC2)C1 | true | CC1(C)CCC2(CCC2)C1 | O=S1(=O)CNC2(CCC2)C1 | 161.226 | 38.3715 | -0.1154 | 3 | 1 | 21 | 46.17 |
O=S1(=O)CN2C=NN=C2C1 | O=S1(=O)Cc2nncn2C1 | false | CC1(C)CC2CCCC2C1 | O=S1(=O)Cc2nncn2C1 | 159.17 | 32.6458 | -0.836 | 5 | 0 | 15 | 64.85 |
C=CC1CC2=NSC(=N)N12 | C=CC1Cc2nsc(=N)n21 | false | CCC1CC2CCC(C)C12 | N=c1snc2n1CC2 | 153.21 | 38.8967 | 0.70727 | 4 | 1 | 17 | 41.67 |
CC1NCC2=C1SC(C)=C2 | Cc1cc2c(s1)C(C)NC2 | false | CC1CC2CCC(C)C2C1 | c1cc2c(s1)CNC2 | 153.25 | 44.3107 | 2.22072 | 2 | 1 | 21 | 12.03 |
O=S1(=O)OC2CC2CC=C1 | O=S1(=O)C=CCC2CC2O1 | false | CC1(C)CCCC2CC2C1 | O=S1(=O)C=CCC2CC2O1 | 160.194 | 35.6568 | 0.6387 | 3 | 0 | 18 | 43.37 |
OC1C2OC2C2=C1N=CS2 | OC1c2ncsc2C2OC12 | false | CC1C2CCCC2C2CC12 | c1nc2c(s1)C1OC1C2 | 155.178 | 34.6878 | 0.63 | 4 | 1 | 15 | 45.65 |
CNC(C=C)S(=O)(=O)NO | C=CC(NC)S(=O)(=O)NO | false | CCC(CC)C(C)(C)CC | 166.202 | 36.8867 | -0.9735 | 4 | 3 | 20 | 78.43 | |
CC1(CC1C#N)S(O)(=O)=O | CC1(S(=O)(=O)O)CC1C#N | false | CCC1CC1(C)C(C)(C)C | C1CC1 | 161.182 | 33.6736 | 0.17638 | 3 | 1 | 17 | 78.16 |
CCC1=NC(C)=C(OC)S1 | CCc1nc(C)c(OC)s1 | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 157.238 | 42.781 | 2.02252 | 3 | 0 | 21 | 22.12 |
O=S1(=O)N=C2CCOC2=N1 | O=S1(=O)N=C2CCOC2=N1 | true | CC1(C)CC2CCCC2C1 | O=S1(=O)N=C2CCOC2=N1 | 160.154 | 34.3588 | -0.4954 | 3 | 0 | 14 | 68.09 |
CC1OCC2=C1SC=C2O | CC1OCc2c(O)csc21 | false | CC1CCC2C(C)CCC12 | c1cc2c(s1)COC2 | 156.206 | 39.1878 | 2.0449 | 3 | 1 | 18 | 29.46 |
CC(NC(N)=S)C(=C)C=O | C=C(C=O)C(C)NC(N)=S | false | CCC(C)C(C)CC(C)C | 158.226 | 44.5871 | -0.0368 | 2 | 2 | 20 | 55.12 | |
ClC1=CN2CC=CC2=C1Cl | Clc1cn2c(c1Cl)C=CC2 | false | CC1CC2CCCC2C1C | C1=Cc2cccn2C1 | 174.03 | 43.486 | 2.8217 | 1 | 0 | 15 | 4.93 |
CC=C(C)OS(=O)(=O)CN | CC=C(C)OS(=O)(=O)CN | true | CCC(C)CC(C)(C)CC | 165.214 | 38.4902 | 0.1727 | 4 | 1 | 21 | 69.39 | |
C1C2C=CC3=NSN=C3N12 | C1=CC2CN2c2nsnc21 | false | C1CC2CCC3CC3C2C1 | C1=CC2CN2c2nsnc21 | 151.194 | 40.077 | 0.7535 | 4 | 0 | 15 | 28.79 |
CN(N)C(=S)NOC1CC1 | CN(N)C(=S)NOC1CC1 | true | CC(C)C(C)CCC1CC1 | C1CC1 | 161.23 | 41.7911 | -0.2396 | 3 | 2 | 21 | 50.52 |
NC1=CN2SC(=O)NC2=C1 | Nc1cc2[nH]c(=O)sn2c1 | false | CC1CC2CC(C)CC2C1 | O=c1[nH]c2cccn2s1 | 155.182 | 40.3071 | 0.2713 | 4 | 2 | 15 | 63.29 |
C=C1COS(=O)(=O)NC=C1 | C=C1C=CNS(=O)(=O)OC1 | false | CC1CCCC(C)(C)CC1 | C=C1C=CNS(=O)(=O)OC1 | 161.182 | 36.2875 | -0.0791 | 3 | 1 | 17 | 55.4 |
NC(=O)CCC1=CSN=N1 | NC(=O)CCc1csnn1 | false | CC(C)CCC1CCCC1 | c1csnn1 | 157.198 | 37.4244 | -0.044 | 4 | 1 | 17 | 68.87 |
N=CNOCS(=O)(=O)C#C | C#CS(=O)(=O)CONC=N | false | CCCCCC(C)(C)CC | 162.17 | 35.6242 | -0.92233 | 4 | 2 | 16 | 79.25 | |
OCC(=N)NC(=S)N1CC1 | N=C(CO)NC(=S)N1CC1 | false | CCC(C)CC(C)C1CC1 | C1CN1 | 159.214 | 42.1192 | -0.85393 | 3 | 3 | 19 | 59.12 |
CC1=C(SC(CO)=N1)C=C | C=Cc1sc(CO)nc1C | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 155.222 | 42.8648 | 1.58682 | 3 | 1 | 19 | 33.12 |
COS(=O)(=O)CCC(C)=C | C=C(C)CCS(=O)(=O)OC | false | CCC(C)(C)CCC(C)C | 164.226 | 40.2268 | 0.9288 | 3 | 0 | 22 | 43.37 | |
CN(C)C1=C(C)SC(=N)N1 | Cc1sc(=N)[nH]c1N(C)C | false | CC1CC(C)C(C(C)C)C1 | N=c1[nH]ccs1 | 157.242 | 43.5884 | 0.93009 | 3 | 2 | 21 | 42.88 |
NC1=NC(C=C)=NC=C1Cl | C=Cc1ncc(Cl)c(N)n1 | false | CCC1CCC(C)C(C)C1 | c1cncnc1 | 155.588 | 41.5454 | 1.3552 | 3 | 1 | 16 | 51.8 |
CC1=NSC(CN)=C1C=C | C=Cc1c(C)nsc1CN | false | CCC1CCC(C)C1CC | c1cnsc1 | 154.238 | 44.8334 | 1.55322 | 3 | 1 | 20 | 38.91 |
C1COCC2=CSC=C2N1 | c1scc2c1COCCN2 | false | C1CCC2CCCC2CC1 | c1scc2c1COCCN2 | 155.222 | 42.4647 | 1.6902 | 3 | 1 | 19 | 21.26 |
NN1C(=C)CCCNC1=S | C=C1CCCNC(=S)N1N | false | CC1CCCCC(C)C1C | C=C1CCCNC(=S)N1 | 157.242 | 45.0011 | 0.3441 | 2 | 2 | 21 | 41.29 |
CS(=O)(=O)CCC=CC=C | C=CC=CCCS(C)(=O)=O | false | CCCCCCC(C)(C)C | 160.238 | 43.6648 | 1.1633 | 2 | 0 | 22 | 34.14 | |
N=CNN=CC1=CSC=C1 | N=CNN=Cc1ccsc1 | false | CCCCCC1CCCC1 | c1ccsc1 | 153.21 | 43.8324 | 1.27867 | 3 | 2 | 17 | 48.24 |
CNC(=S)NC(=C)C1CC1 | C=C(NC(=S)NC)C1CC1 | false | CCC(C)CC(C)C1CC1 | C1CC1 | 156.254 | 46.6574 | 1.004 | 1 | 2 | 22 | 24.06 |
NN1C=C(Cl)C2=C1COC2 | Nn1cc(Cl)c2c1COC2 | false | CC1CC(C)C2CCCC12 | c1cc2c([nH]1)COC2 | 158.588 | 38.0854 | 0.8855 | 3 | 1 | 17 | 40.18 |
COC(C)C1=CC=C(C)S1 | COC(C)c1ccc(C)s1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 156.25 | 44.48 | 2.76392 | 2 | 0 | 22 | 9.23 |
OC1=CSC(O)=C1C1CN1 | Oc1csc(O)c1C1CN1 | false | CC1CCC(C)C1C1CC1 | c1cc(C2CN2)cs1 | 157.194 | 38.3923 | 0.8036 | 4 | 3 | 17 | 62.4 |
CC1CC(NC(N)=S)C1N | CC1CC(NC(N)=S)C1N | true | CC(C)CC1CC(C)C1C | C1CCC1 | 159.258 | 45.4655 | -0.4447 | 2 | 3 | 23 | 64.07 |
CC1(C)CN2C=C(Cl)C=C12 | CC1(C)Cn2cc(Cl)cc21 | false | CC1CC2CC(C)(C)C2C1 | c1cc2n(c1)CC2 | 155.628 | 42.468 | 2.4327 | 1 | 0 | 20 | 4.93 |
OCC#CC1=C(Cl)C=CO1 | OCC#Cc1occc1Cl | false | CCCCC1CCCC1C | c1ccoc1 | 156.568 | 37.6818 | 1.2768 | 2 | 1 | 15 | 33.37 |
CC1=CC(N)C2=C1C=NS2 | CC1=CC(N)c2sncc21 | false | CC1CC(C)C2CCCC12 | C1=Cc2cnsc2C1 | 152.222 | 42.6934 | 1.5598 | 3 | 1 | 18 | 38.91 |
CCS(=O)(=O)C1=NCCN1 | CCS(=O)(=O)C1=NCCN1 | true | CCC(C)(C)C1CCCC1 | C1=NCCN1 | 162.214 | 39.7655 | -0.6197 | 4 | 1 | 20 | 58.53 |
CC1=C(Cl)C2=C(S1)C=CS2 | Cc1sc2ccsc2c1Cl | false | CC1CC2CCCC2C1C | c1cc2sccc2s1 | 188.704 | 49.449 | 3.92462 | 2 | 0 | 15 | 0 |
CNCC1=CC(=CS1)C#C | C#Cc1csc(CNC)c1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 151.234 | 45.0177 | 1.4488 | 2 | 1 | 19 | 12.03 |
CC=CC(C)=NNC(N)=S | CC=CC(C)=NNC(N)=S | true | CCCC(C)CCC(C)C | 157.242 | 47.8441 | 0.7716 | 2 | 2 | 21 | 50.41 | |
CN1N2CC2C(=C)NC1=S | C=C1NC(=S)N(C)N2CC12 | false | CC1CC(C)C2CC2C1C | C=C1NC(=S)NN2CC12 | 155.226 | 43.1307 | -0.0808 | 2 | 1 | 19 | 18.28 |
CN1C=NNS(=O)(=O)C1=C | C=C1N(C)C=NNS1(=O)=O | false | CC1CCCC(C)(C)C1C | C=C1NC=NNS1(=O)=O | 161.186 | 37.4505 | -0.7343 | 4 | 1 | 17 | 61.77 |
OCC1CNC(=S)N1C=C | C=CN1C(=S)NCC1CO | false | CCC1CCC(C)C1CC | S=C1NCCN1 | 158.226 | 43.5105 | -0.3191 | 2 | 2 | 20 | 35.5 |
CON1CC(C)NS1(=O)=O | CON1CC(C)NS1(=O)=O | true | CCC1CC(C)CC1(C)C | O=S1(=O)NCCN1 | 166.202 | 35.2325 | -0.9137 | 3 | 1 | 20 | 58.64 |
C=C1CN(CS1(=O)=O)C=O | C=C1CN(C=O)CS1(=O)=O | false | CCC1CC(C)C(C)(C)C1 | C=C1CNCS1(=O)=O | 161.182 | 35.6968 | -0.6556 | 3 | 0 | 17 | 54.45 |
COS(=O)(=O)COC=CC | CC=COCS(=O)(=O)OC | false | CCCCCC(C)(C)CC | 166.198 | 36.6948 | 0.4703 | 4 | 0 | 20 | 52.6 | |
O=S1(=O)CC=CC1CC#C | C#CCC1C=CCS1(=O)=O | false | CCCC1CCCC1(C)C | O=S1(=O)CC=CC1 | 156.206 | 40.1648 | 0.3629 | 2 | 0 | 18 | 34.14 |
CN(C1CON=C1)C(N)=S | CN(C(N)=S)C1C=NOC1 | false | CC(C)C(C)C1CCCC1 | C1=NOCC1 | 159.214 | 42.7804 | -0.4536 | 3 | 1 | 19 | 50.85 |
CCN1N=CC2CN2C1=S | CCN1N=CC2CN2C1=S | true | CCC1CCC2CC2C1C | S=C1NN=CC2CN12 | 155.226 | 43.964 | 0.2768 | 2 | 0 | 19 | 18.61 |
CS(=O)(=O)CCC(=N)NO | CS(=O)(=O)CCC(=N)NO | true | CCC(C)CCC(C)(C)C | 166.202 | 36.9767 | -0.62283 | 4 | 3 | 20 | 90.25 | |
CC1=CC2=C(N1)C(N)=CS2 | Cc1cc2scc(N)c2[nH]1 | false | CC1CC2CCC(C)C2C1 | c1cc2sccc2[nH]1 | 152.222 | 45.3251 | 2.12002 | 2 | 2 | 18 | 41.81 |
NNS(=O)(=O)C=CC1CC1 | NNS(=O)(=O)C=CC1CC1 | true | CCC(C)(C)CCC1CC1 | C1CC1 | 162.214 | 38.1069 | -0.2968 | 3 | 2 | 20 | 72.19 |
NCC1=NC(CC=C)=CS1 | C=CCc1csc(CN)n1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 154.238 | 43.9064 | 1.3303 | 3 | 1 | 20 | 38.91 |
N#CC1NC1C1=NC=NS1 | N#CC1NC1c1ncns1 | false | CCC1CC1C1CCCC1 | c1nsc(C2CN2)n1 | 152.182 | 35.1867 | 0.07458 | 5 | 1 | 14 | 71.51 |
CNC1=CSN=C1CC=O | CNc1csnc1CC=O | false | CCCC1CCCC1CC | c1cnsc1 | 156.21 | 41.4287 | 0.9262 | 4 | 1 | 18 | 41.99 |
CC1=NN(O)C(=N)C(Cl)=C1 | Cc1cc(Cl)c(=N)n(O)n1 | false | CC1CC(C)C(C)C(C)C1 | N=c1cccn[nH]1 | 159.576 | 35.0132 | 0.56169 | 4 | 2 | 16 | 61.9 |
O=C1SNC2=C1C1CN2C1 | O=c1s[nH]c2c1C1CN2C1 | false | CC1CCC2C3CC(C3)C12 | O=c1s[nH]c2c1C1CN2C1 | 154.194 | 39.8937 | 0.3536 | 3 | 1 | 16 | 36.1 |
CC(C1(C)CO1)S(O)(=O)=O | CC(C1(C)CO1)S(=O)(=O)O | false | CC(C(C)(C)C)C1(C)CC1 | C1CO1 | 166.198 | 35.3676 | 0.0516 | 3 | 1 | 20 | 66.9 |
O=C1C=CN2C=NSC2=N1 | O=c1ccn2cnsc2n1 | false | CC1CCC2CCCC2C1 | O=c1ccn2cnsc2n1 | 153.166 | 37.134 | 0.151 | 5 | 0 | 13 | 47.26 |
NC1=NSC=C1NCC#N | N#CCNc1csnc1N | false | CCCCC1CCCC1C | c1cnsc1 | 154.198 | 40.6291 | 0.66078 | 5 | 2 | 16 | 74.73 |
NC(=N)C1=CSC(CO)=N1 | N=C(N)c1csc(CO)n1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 157.198 | 39.0529 | -0.08053 | 4 | 3 | 17 | 82.99 |
O=S1(=O)CCC2CC2OC1 | O=S1(=O)CCC2CC2OC1 | true | CC1(C)CCC2CC2CC1 | O=S1(=O)CCC2CC2OC1 | 162.21 | 36.2508 | 0.1675 | 3 | 0 | 20 | 43.37 |
CON(C(N)=S)C(=N)C=C | C=CC(=N)N(OC)C(N)=S | false | CCC(C)C(CC)C(C)C | 159.214 | 43.5571 | 0.25667 | 3 | 2 | 19 | 62.34 | |
NN=CCOS(=O)(=O)C=C | C=CS(=O)(=O)OCC=NN | false | CCCCCC(C)(C)CC | 164.186 | 37.7482 | -0.5792 | 5 | 1 | 18 | 81.75 | |
CC1C2CC2NN1C(N)=S | CC1C2CC2NN1C(N)=S | true | CC(C)C1CC2CC2C1C | C1NNC2CC12 | 157.242 | 43.1171 | -0.1728 | 2 | 2 | 21 | 41.29 |
NC(=O)N(C1CC1)C(N)=S | NC(=O)N(C(N)=S)C1CC1 | false | CC(C)C(C(C)C)C1CC1 | C1CC1 | 159.214 | 41.2298 | -0.2269 | 2 | 2 | 19 | 72.35 |
CC(C)S(=O)(=O)C(=O)C#C | C#CC(=O)S(=O)(=O)C(C)C | false | CCC(C)C(C)(C)C(C)C | 160.194 | 37.8958 | -0.0306 | 3 | 0 | 18 | 51.21 | |
CNC1=CC2=C(NC=C2)S1 | CNc1cc2cc[nH]c2s1 | false | CCC1CC2CCCC2C1 | c1cc2ccsc2[nH]1 | 152.222 | 45.7224 | 2.2711 | 2 | 2 | 18 | 27.82 |
O=S1(=O)NCC2(CN12)C#C | C#CC12CNS(=O)(=O)N1C2 | false | CCC12CCC(C)(C)C1C2 | O=S1(=O)NCC2CN21 | 158.182 | 35.1925 | -1.478 | 2 | 1 | 16 | 49.18 |
NCCCN1C=C(Cl)C=N1 | NCCCn1cc(Cl)cn1 | false | CCCCC1CCC(C)C1 | c1cn[nH]c1 | 159.62 | 40.9084 | 0.8853 | 3 | 1 | 20 | 43.84 |
CC1=C2C(Cl)=CSC2=CO1 | Cc1occ2scc(Cl)c12 | false | CC1CCC2CCC(C)C12 | c1cc2cocc2s1 | 172.636 | 43.838 | 3.45612 | 2 | 0 | 15 | 13.14 |
CCNC1=C(N)C(=O)NS1 | CCNc1s[nH]c(=O)c1N | false | CCCC1CCC(C)C1C | O=c1ccs[nH]1 | 159.214 | 43.5158 | 0.4504 | 4 | 3 | 19 | 70.91 |
CCC1=C(O)SC(=O)N1C | CCc1c(O)sc(=O)n1C | false | CCC1C(C)CC(C)C1C | O=c1[nH]ccs1 | 159.21 | 40.6028 | 0.7148 | 4 | 1 | 19 | 42.23 |
CN(C)C1=C(N)SC(=O)N1 | CN(C)c1[nH]c(=O)sc1N | false | CC1CC(C)C(C(C)C)C1 | O=c1[nH]ccs1 | 159.214 | 43.6791 | 0.0846 | 4 | 2 | 19 | 62.12 |
COCC1=C(C)SC(N)=C1 | COCc1cc(N)sc1C | false | CCCC1CC(C)CC1C | c1ccsc1 | 157.238 | 44.1814 | 1.78512 | 3 | 1 | 21 | 35.25 |
C=CC1CNS(=O)(=O)C1=O | C=CC1CNS(=O)(=O)C1=O | true | CCC1CCC(C)(C)C1C | O=C1CCNS1(=O)=O | 161.182 | 35.6165 | -0.7518 | 3 | 1 | 17 | 63.24 |
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