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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCN=CN1C=C(Cl)C=N1 | CCN=Cn1cc(Cl)cn1 | false | CCCCC1CCC(C)C1 | c1cn[nH]c1 | 157.604 | 41.668 | 1.4328 | 3 | 0 | 18 | 30.18 |
CN(C)C(=S)N1NCC=C1 | CN(C)C(=S)N1C=CCN1 | false | CC(C)C(C)C1CCCC1 | C1=CNNC1 | 157.242 | 45.2667 | 0.1668 | 2 | 1 | 21 | 18.51 |
CCCOC1=C(N)SN=N1 | CCCOc1nnsc1N | false | CCCCC1CCCC1C | c1csnn1 | 159.214 | 40.1074 | 0.9091 | 5 | 1 | 19 | 61.03 |
C=C(CC1=NN=CS1)C=O | C=C(C=O)Cc1nncs1 | false | CCC(C)CC1CCCC1 | c1nncs1 | 154.194 | 38.817 | 0.8357 | 4 | 0 | 16 | 42.85 |
N=C1N=C(NS1(=O)=O)C#C | C#CC1=NC(=N)S(=O)(=O)N1 | false | CCC1CC(C)C(C)(C)C1 | N=C1N=CNS1(=O)=O | 157.154 | 36.0502 | -1.11413 | 3 | 2 | 13 | 82.38 |
NS(=O)(=O)C1CC1CC#C | C#CCC1CC1S(N)(=O)=O | false | CCCC1CC1C(C)(C)C | C1CC1 | 159.21 | 38.4522 | -0.3133 | 2 | 1 | 19 | 60.16 |
C=C1N(C=N)C(=S)NC1=O | C=C1C(=O)NC(=S)N1C=N | false | CCC1C(C)CC(C)C1C | C=C1NC(=S)NC1=O | 155.182 | 40.5034 | -0.17613 | 3 | 2 | 15 | 56.19 |
CCC1=C(CN)SC(N)=N1 | CCc1nc(N)sc1CN | false | CCC1CC(C)CC1CC | c1cscn1 | 157.242 | 43.7958 | 0.7464 | 4 | 2 | 21 | 64.93 |
C=C1OCCNNS1(=O)=O | C=C1OCCNNS1(=O)=O | true | CC1CCCCCC1(C)C | C=C1OCCNNS1(=O)=O | 164.186 | 35.1502 | -1.0882 | 4 | 2 | 18 | 67.43 |
ON=C1SN(CC#C)C=C1 | C#CCn1ccc(=NO)s1 | false | CCCC1CCC(CC)C1 | N=c1cc[nH]s1 | 154.194 | 38.4915 | 0.4727 | 4 | 1 | 16 | 37.52 |
CNCC1=CC(CN)=CS1 | CNCc1cc(CN)cs1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 156.254 | 44.9741 | 0.9262 | 3 | 2 | 22 | 38.05 |
C=NNCS(=O)(=O)CC#C | C#CCS(=O)(=O)CNN=C | false | CCCCC(C)(C)CCC | 160.198 | 40.1715 | -0.8029 | 4 | 1 | 18 | 58.53 | |
CC(NCS(N)(=O)=O)C=C | C=CC(C)NCS(N)(=O)=O | false | CCC(C)CCC(C)(C)C | 164.23 | 40.7689 | -0.6035 | 3 | 2 | 22 | 72.19 | |
NCCCCC1=CSC=C1 | NCCCCc1ccsc1 | false | CCCCCC1CCCC1 | c1ccsc1 | 155.266 | 46.3114 | 2.0295 | 2 | 1 | 23 | 26.02 |
CN(C)CC1=CNSC1=O | CN(C)Cc1c[nH]sc1=O | false | CC(C)CC1CCCC1C | O=c1cc[nH]s1 | 158.226 | 42.3307 | 0.498 | 3 | 1 | 20 | 36.1 |
CC(CNS(C)(=O)=O)C#C | C#CC(C)CNS(C)(=O)=O | false | CCC(C)CCC(C)(C)C | 161.226 | 40.8435 | -0.1951 | 2 | 1 | 21 | 46.17 | |
CC1=CC(=O)C(Cl)=C(C)O1 | Cc1cc(=O)c(Cl)c(C)o1 | false | CC1CC(C)C(C)C(C)C1 | O=c1ccocc1 | 158.584 | 39.462 | 1.91004 | 2 | 0 | 17 | 30.21 |
CC1C2NC(=S)NC1C2N | CC1C2NC(=S)NC1C2N | true | CC1CC2C(C)C(C1)C2C | S=C1NC2CC(C2)N1 | 157.242 | 43.5848 | -0.8217 | 2 | 3 | 21 | 50.08 |
CNS(=O)(=O)C(=C)C=NO | C=C(C=NO)S(=O)(=O)NC | false | CCCC(C)C(C)(C)CC | 164.186 | 37.398 | -0.4907 | 4 | 2 | 18 | 78.76 | |
CONC1=C(SC=C1)N=N | CONc1ccsc1N=N | false | CCCC1CCCC1CC | c1ccsc1 | 157.198 | 39.7584 | 2.38387 | 5 | 2 | 17 | 57.47 |
CC1C2CNS(=O)(=O)C12C | CC1C2CNS(=O)(=O)C12C | true | CC1C2CCC(C)(C)C12C | O=S1(=O)NCC2CC21 | 161.226 | 37.9815 | -0.056 | 2 | 1 | 21 | 46.17 |
CC1CCC2N1CS2(=O)=O | CC1CCC2N1CS2(=O)=O | true | CC1CCC2C1CC2(C)C | O=S1(=O)CN2CCCC21 | 161.226 | 38.1098 | 0.1827 | 3 | 0 | 21 | 37.38 |
CC1=CN=C2N1SC=C2O | Cc1cnc2c(O)csn12 | false | CC1CCC2C(C)CCC12 | c1cn2sccc2n1 | 154.194 | 39.4708 | 1.40982 | 4 | 1 | 16 | 37.53 |
ON=C1SC=C2CCNN12 | ON=c1scc2n1NCC2 | false | CCC1CCC2CCCC12 | N=c1scc2n1NCC2 | 157.198 | 37.5902 | -0.0609 | 5 | 2 | 17 | 49.55 |
NC1C(=O)N2C=C(Cl)C=C12 | NC1C(=O)n2cc(Cl)cc21 | false | CC1CC2C(C)C(C)C2C1 | O=C1Cc2cccn21 | 156.572 | 36.9969 | 0.7951 | 3 | 1 | 15 | 48.02 |
COC1=CSN=C1OC=C | C=COc1nscc1OC | false | CCCC1CCCC1CC | c1cnsc1 | 157.194 | 39.491 | 1.674 | 4 | 0 | 17 | 31.35 |
CC(C)=NN=CS(C)(=O)=O | CC(C)=NN=CS(C)(=O)=O | true | CC(C)CCCC(C)(C)C | 162.214 | 42.1188 | 0.4551 | 4 | 0 | 20 | 58.86 | |
O=S(=O)(CCC1CC1)C#N | N#CS(=O)(=O)CCC1CC1 | false | CCC(C)(C)CCC1CC1 | C1CC1 | 159.21 | 36.7408 | 0.68238 | 3 | 0 | 19 | 57.93 |
C=C1C2CN2C(=N)S1(=O)=O | C=C1C2CN2C(=N)S1(=O)=O | true | CC1C2CC2C(C)C1(C)C | C=C1C2CN2C(=N)S1(=O)=O | 158.182 | 36.2805 | -0.45253 | 3 | 1 | 16 | 61 |
CCOCC1=C(C)SC=C1 | CCOCc1ccsc1C | false | CCCCC1CCCC1C | c1ccsc1 | 156.25 | 44.386 | 2.59302 | 2 | 0 | 22 | 9.23 |
CS(=O)(=O)NCCON=C | C=NOCCNS(C)(=O)=O | false | CCCCCCC(C)(C)C | 166.202 | 38.3475 | -0.8322 | 4 | 1 | 20 | 67.76 | |
CCCC1NS(=O)(=O)C1N | CCCC1NS(=O)(=O)C1N | true | CCCC1CC(C)(C)C1C | O=S1(=O)CCN1 | 164.23 | 38.7269 | -0.6271 | 3 | 2 | 22 | 72.19 |
OCC1=NC(O)=CC=C1Cl | OCc1nc(O)ccc1Cl | false | CCC1CC(C)CCC1C | c1ccncc1 | 159.572 | 36.8346 | 0.9329 | 3 | 2 | 16 | 53.35 |
CNC(=S)N(CC=C)N=C | C=CCN(N=C)C(=S)NC | false | CCCC(CC)C(C)CC | 157.242 | 48.1097 | 0.5943 | 2 | 1 | 21 | 27.63 | |
ClC1=COC(=C1)C#CC=C | C=CC#Cc1cc(Cl)co1 | false | CCCCC1CCC(C)C1 | c1ccoc1 | 152.58 | 40.793 | 2.4705 | 1 | 0 | 15 | 13.14 |
CCC1=C(Cl)C(OC)=NS1 | CCc1snc(OC)c1Cl | false | CCC1CCC(CC)C1C | c1cnsc1 | 177.656 | 43.054 | 2.3675 | 3 | 0 | 18 | 22.12 |
O=C(CC1=NC=NS1)C#C | C#CC(=O)Cc1ncns1 | false | CCC(C)CC1CCCC1 | c1ncsn1 | 152.178 | 37.453 | 0.2829 | 4 | 0 | 14 | 42.85 |
CC1CS(=O)(=O)N(N)C1=N | CC1CS(=O)(=O)N(N)C1=N | true | CC1CC(C)(C)C(C)C1C | N=C1CCS(=O)(=O)N1 | 163.202 | 36.7039 | -0.88113 | 4 | 2 | 19 | 87.25 |
CCC(=O)C1=NC(=N)NS1 | CCC(=O)c1nc(=N)[nH]s1 | false | CCC(C)C1CCC(C)C1 | N=c1ncs[nH]1 | 157.198 | 36.9409 | 0.54337 | 4 | 2 | 17 | 69.6 |
CCC1=C(N)N(N)C(=O)S1 | CCc1sc(=O)n(N)c1N | false | CCC1CC(C)C(C)C1C | O=c1[nH]ccs1 | 159.214 | 42.5198 | -0.2318 | 5 | 2 | 19 | 74.04 |
O=CN=C1SN2CCC2=N1 | O=CN=c1nc2n(s1)CC2 | false | CCCC1CC2CCC2C1 | N=c1nc2n(s1)CC2 | 155.182 | 35.435 | -0.4422 | 4 | 0 | 15 | 47.25 |
C=CC=NN1CCS1(=O)=O | C=CC=NN1CCS1(=O)=O | true | CCCCC1CCC1(C)C | O=S1(=O)CCN1 | 160.198 | 39.1818 | -0.1964 | 3 | 0 | 18 | 49.74 |
NC(=S)N1CCCNC1=O | NC(=S)N1CCCNC1=O | true | CC(C)C1CCCCC1C | O=C1NCCCN1 | 159.214 | 41.5071 | -0.3547 | 2 | 2 | 19 | 58.36 |
ClC1=COC(C=CC=C)=C1 | C=CC=Cc1cc(Cl)co1 | false | CCCCC1CCC(C)C1 | c1ccoc1 | 154.596 | 42.949 | 3.1322 | 1 | 0 | 17 | 13.14 |
CCONC(=S)NC=NC | CCONC(=S)NC=NC | true | CCCCC(C)CCCC | 161.23 | 44.9114 | 0.0601 | 3 | 2 | 21 | 45.65 | |
CC1(C)NCC(O)S1(=O)=O | CC1(C)NCC(O)S1(=O)=O | true | CC1CCC(C)(C)C1(C)C | O=S1(=O)CCNC1 | 165.214 | 37.0083 | -0.9411 | 4 | 2 | 21 | 66.4 |
CNN1CC(C)N(C)C1=S | CNN1CC(C)N(C)C1=S | true | CCC1CC(C)C(C)C1C | S=C1NCCN1 | 159.258 | 45.5887 | 0.0416 | 2 | 1 | 23 | 18.51 |
ON=C1C=NSN1CC#C | C#CCn1sncc1=NO | false | CCCC1CCCC1CC | N=c1cns[nH]1 | 155.182 | 36.2865 | -0.1323 | 5 | 1 | 15 | 50.41 |
COS(=O)(=O)C(CN)C=C | C=CC(CN)S(=O)(=O)OC | false | CCC(CC)C(C)(C)CC | 165.214 | 38.9682 | -0.5241 | 4 | 1 | 21 | 69.39 | |
CON(C=C)S(=O)(=O)C=C | C=CN(OC)S(=O)(=O)C=C | false | CCC(CC)C(C)(C)CC | 163.198 | 38.1618 | 0.4666 | 3 | 0 | 19 | 46.61 | |
OCC1=CN2N=CSC2=C1 | OCc1cc2scnn2c1 | false | CCC1CC2CCCC2C1 | c1cc2scnn2c1 | 154.194 | 38.9918 | 0.8881 | 4 | 1 | 16 | 37.53 |
CCC#CC1=C(C)N=NS1 | CCC#Cc1snnc1C | false | CCCCC1CCCC1C | c1csnn1 | 152.222 | 41.815 | 1.60802 | 3 | 0 | 18 | 25.78 |
CC1N2C(=S)NCC12CN | CC1N2C(=S)NCC12CN | true | CCC12CCC(C)C1C2C | S=C1NCC2CN12 | 157.242 | 43.6871 | -0.7239 | 2 | 2 | 21 | 41.06 |
NCC1=C(OC(=O)S1)C#C | C#Cc1oc(=O)sc1CN | false | CCC1CC(C)CC1CC | O=c1occs1 | 155.178 | 38.6814 | 0.1413 | 4 | 1 | 15 | 56.23 |
CCN1C=NCCS1(=O)=O | CCN1C=NCCS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)CCN=CN1 | 162.214 | 39.5258 | -0.32 | 3 | 0 | 20 | 49.74 |
O=C1CC(=CS1(=O)=O)C#N | N#CC1=CS(=O)(=O)C(=O)C1 | false | CCC1CC(C)C(C)(C)C1 | O=C1CC=CS1(=O)=O | 157.15 | 32.2398 | -0.26102 | 4 | 0 | 13 | 75 |
CC(=C)N1N=CONC1=S | C=C(C)N1N=CONC1=S | false | CC(C)C1CCCCC1C | S=C1NN=CON1 | 157.198 | 41.9637 | 0.585 | 3 | 1 | 17 | 36.86 |
OC1=C2N3CC(C3)C2=NS1 | Oc1snc2c1N1CC2C1 | false | CC1CCC2C3CC(C3)C12 | c1snc2c1N1CC2C1 | 154.194 | 38.7328 | 0.7659 | 4 | 1 | 16 | 36.36 |
O=S1(=O)CC2NCCNC12 | O=S1(=O)CC2NCCNC21 | false | CC1(C)CC2CCCCC21 | O=S1(=O)CC2NCCNC21 | 162.214 | 37.3682 | -1.6977 | 4 | 2 | 20 | 58.2 |
CC#CC(=O)C1=CC=CS1 | CC#CC(=O)c1cccs1 | false | CCCC(C)C1CCCC1 | c1ccsc1 | 150.202 | 42.0995 | 1.9541 | 2 | 0 | 16 | 17.07 |
ON1CC=C(C=C)S1(=O)=O | C=CC1=CCN(O)S1(=O)=O | false | CCC1CCC(C)C1(C)C | O=S1(=O)C=CCN1 | 161.182 | 35.6923 | 0.0909 | 3 | 1 | 17 | 57.61 |
CN1SC(=NO)C(=N1)C#C | C#Cc1nn(C)sc1=NO | false | CCC1CC(C)CC1CC | N=c1cn[nH]s1 | 155.182 | 36.3695 | -0.2472 | 5 | 1 | 15 | 50.41 |
NS(=O)(=O)CNCCC#C | C#CCCNCS(N)(=O)=O | false | CCCCCCC(C)(C)C | 162.214 | 39.4269 | -1.1547 | 3 | 2 | 20 | 72.19 | |
CCS(=O)(=O)C(C)N(C)C | CCS(=O)(=O)C(C)N(C)C | true | CCC(C)(C)C(C)C(C)C | 165.258 | 42.6098 | 0.3287 | 3 | 0 | 25 | 37.38 | |
CC(=O)C1=CSN=C1C=O | CC(=O)c1csnc1C=O | false | CCC1CCCC1C(C)C | c1cnsc1 | 155.178 | 37.506 | 1.1582 | 4 | 0 | 15 | 47.03 |
OS(=O)(=O)CC(C#C)C#C | C#CC(C#C)CS(=O)(=O)O | false | CCC(CC)CC(C)(C)C | 158.178 | 37.5716 | -0.2432 | 2 | 1 | 16 | 54.37 | |
C=CN1N=C(SC1=N)C#N | C=Cn1nc(C#N)sc1=N | false | CCC1CC(C)C(CC)C1 | N=c1[nH]ncs1 | 152.182 | 37.0607 | 0.39625 | 5 | 1 | 14 | 65.46 |
O=S1(=O)CCCC2CCC12 | O=S1(=O)CCCC2CCC21 | false | CC1(C)CCCC2CCC21 | O=S1(=O)CCCC2CCC21 | 160.238 | 39.5328 | 0.9736 | 2 | 0 | 22 | 34.14 |
O=S1(=O)NC=C2CCCC12 | O=S1(=O)NC=C2CCCC21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)NC=C2CCCC21 | 159.21 | 37.7775 | 0.3558 | 2 | 1 | 19 | 46.17 |
CN=C1N=C(C)OC=C1Cl | CN=c1nc(C)occ1Cl | false | CCC1CC(C)CCC1C | N=c1ccocn1 | 158.588 | 37.737 | 1.16692 | 3 | 0 | 17 | 38.39 |
CC1C2CNNS(=O)(=O)C12 | CC1C2CNNS(=O)(=O)C12 | true | CC1C2CCCC(C)(C)C12 | O=S1(=O)NNCC2CC21 | 162.214 | 36.5002 | -0.9415 | 3 | 2 | 20 | 58.2 |
CC1=CN2C(=O)NSC2=C1 | Cc1cc2s[nH]c(=O)n2c1 | false | CC1CC2CCC(C)C2C1 | O=c1[nH]sc2cccn12 | 154.194 | 40.6317 | 0.99752 | 3 | 1 | 16 | 37.27 |
C=CC1=C(NC=O)C=NS1 | C=Cc1sncc1NC=O | false | CCCC1CCCC1CC | c1cnsc1 | 154.194 | 41.8917 | 1.3544 | 3 | 1 | 16 | 41.99 |
CONC(=S)N(C)C=NC | CN=CN(C)C(=S)NOC | false | CCCC(C)C(C)CCC | 161.23 | 44.9217 | 0.0122 | 3 | 1 | 21 | 36.86 | |
CC1=CN2C(C)=CSC2=N1 | Cc1cn2c(C)csc2n1 | false | CC1CC2CCC(C)C2C1 | c1cn2ccsc2n1 | 152.222 | 42.543 | 2.01264 | 3 | 0 | 18 | 17.3 |
N=C1NC(=S)NCC11CC1 | N=C1NC(=S)NCC12CC2 | false | CC1CCC2(CC2)C(C)C1 | N=C1NC(=S)NCC12CC2 | 155.226 | 43.1301 | 0.22157 | 2 | 3 | 19 | 47.91 |
CC1(CN)OC1S(N)(=O)=O | CC1(CN)OC1S(N)(=O)=O | true | CCC1(C)CC1C(C)(C)C | C1CO1 | 166.202 | 35.4396 | -1.6514 | 4 | 2 | 20 | 98.71 |
CNN1SC(=O)C(NC)=C1 | CNc1cn(NC)sc1=O | false | CCC1CC(C)C(CC)C1 | O=c1cc[nH]s1 | 159.214 | 43.4104 | 0.1248 | 5 | 2 | 19 | 46.06 |
ClC1=CC=NC2=C1ON=C2 | Clc1ccnc2cnoc12 | false | CC1CCCC2CCCC12 | c1cnc2cnoc2c1 | 154.556 | 36.814 | 1.8762 | 3 | 0 | 13 | 38.92 |
CN=C1N(N)SC(O)=C1C | CN=c1c(C)c(O)sn1N | false | CCC1C(C)CC(C)C1C | N=c1ccs[nH]1 | 159.214 | 40.3482 | -0.19208 | 5 | 2 | 19 | 63.54 |
COC1=C(SC=C1N)C=C | C=Cc1scc(N)c1OC | false | CCC1CCC(C)C1CC | c1ccsc1 | 155.222 | 45.3744 | 1.9819 | 3 | 1 | 19 | 35.25 |
CN1C(=N)OC2=C1C=NS2 | Cn1c(=N)oc2sncc21 | false | CC1CC2CCCC2C1C | N=c1[nH]c2cnsc2o1 | 155.182 | 36.7117 | 0.70727 | 5 | 1 | 15 | 54.81 |
CC#CC1=C(O)SNC1=O | CC#Cc1c(O)s[nH]c1=O | false | CCCC1C(C)CCC1C | O=c1ccs[nH]1 | 155.178 | 39.1565 | 0.5134 | 3 | 2 | 15 | 53.09 |
CC1=CSC2=C1NC(=O)O2 | Cc1csc2oc(=O)[nH]c12 | false | CC1CC2CCC(C)C2C1 | O=c1[nH]c2ccsc2o1 | 155.178 | 39.4487 | 1.49102 | 3 | 1 | 15 | 46 |
C=CC1(OCS1(=O)=O)C#N | C=CC1(C#N)OCS1(=O)=O | false | CCC1(CC)CCC1(C)C | O=S1(=O)COC1 | 159.166 | 33.4128 | -0.20522 | 4 | 0 | 15 | 67.16 |
CC1CN(C1C)S(N)(=O)=O | CC1CN(S(N)(=O)=O)C1C | false | CC1CC(C(C)(C)C)C1C | C1CNC1 | 164.23 | 38.4392 | -0.4699 | 2 | 1 | 22 | 63.4 |
CC(C)=CN1SN=NC1=O | CC(C)=Cn1snnc1=O | false | CC(C)CC1CCCC1C | O=c1nns[nH]1 | 157.198 | 39.79 | 0.5805 | 5 | 0 | 17 | 47.78 |
CC1=NSN2C(=C)CN=C12 | C=C1CN=C2C(C)=NSN12 | false | CC1CCC2C(C)CCC12 | C=C1CN=C2C=NSN12 | 153.21 | 43.981 | 1.2519 | 4 | 0 | 17 | 27.96 |
CCON1C=CC(Cl)=C1C | CCOn1ccc(Cl)c1C | false | CCCC1CCC(C)C1C | c1cc[nH]c1 | 159.616 | 41.3 | 1.89842 | 2 | 0 | 20 | 14.16 |
CC(CN(C)C)S(N)(=O)=O | CC(CN(C)C)S(N)(=O)=O | true | CC(C)CC(C)C(C)(C)C | 166.246 | 41.1232 | -0.775 | 3 | 1 | 24 | 63.4 | |
CCN=C1NC(NC)=CS1 | CCN=c1[nH]c(NC)cs1 | false | CCCC1CCC(CC)C1 | N=c1[nH]ccs1 | 157.242 | 44.3204 | 1.0385 | 3 | 2 | 21 | 40.18 |
NC(=N)S(=O)(=O)C=CC#C | C#CC=CS(=O)(=O)C(=N)N | false | CCCCC(C)(C)C(C)C | 158.182 | 38.8069 | -0.55843 | 3 | 2 | 16 | 84.01 | |
NCC1=C2C=CSC2=NO1 | NCc1onc2sccc12 | false | CCC1CCC2CCCC12 | c1cc2conc2s1 | 154.194 | 39.7774 | 1.348 | 4 | 1 | 16 | 52.05 |
CC1CC1S(=O)(=O)N(C)O | CC1CC1S(=O)(=O)N(C)O | true | CC1CC1C(C)(C)C(C)C | C1CC1 | 165.214 | 36.0383 | 0.0456 | 3 | 1 | 21 | 57.61 |
NC1=NC=C(S1)C1CC1O | Nc1ncc(C2CC2O)s1 | false | CC1CCC(C2CC2C)C1 | c1ncc(C2CC2)s1 | 156.21 | 39.8912 | 0.5735 | 4 | 2 | 18 | 59.14 |
CC#CCS(=O)(=O)C(O)=O | CC#CCS(=O)(=O)C(=O)O | false | CCCCC(C)(C)C(C)C | 162.166 | 35.2616 | 0.1025 | 3 | 1 | 16 | 71.44 | |
ON=CC=CC1=CSC=N1 | ON=CC=Cc1cscn1 | false | CCCCCC1CCCC1 | c1cscn1 | 154.194 | 41.4265 | 1.6163 | 4 | 1 | 16 | 45.48 |
CNN1CCC=CNC1=S | CNN1CCC=CNC1=S | true | CCC1CCCCCC1C | S=C1NC=CCCN1 | 157.242 | 45.2564 | 0.2147 | 2 | 2 | 21 | 27.3 |
C=CS(=O)(=O)N1CC1C#C | C#CC1CN1S(=O)(=O)C=C | false | CCC1CC1C(C)(C)CC | C1CN1 | 157.194 | 38.4438 | -0.2229 | 2 | 0 | 17 | 37.15 |
ON(CC=C)S(=O)(=O)C#C | C#CS(=O)(=O)N(O)CC=C | false | CCCC(C)C(C)(C)CC | 161.182 | 36.4423 | -0.2159 | 3 | 1 | 17 | 57.61 |
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