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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
O=C1NSC(CC2CN2)=N1 | O=c1nc(CC2CN2)s[nH]1 | false | CC1CCC(CC2CC2)C1 | O=c1nc(CC2CN2)s[nH]1 | 157.198 | 38.2294 | -0.6543 | 4 | 2 | 17 | 67.69 |
CC#CCOC1=CSC=N1 | CC#CCOc1cscn1 | false | CCCCCC1CCCC1 | c1cscn1 | 153.206 | 41.059 | 1.5452 | 3 | 0 | 17 | 22.12 |
COC=C1CS(=O)(=O)CO1 | COC=C1CS(=O)(=O)CO1 | true | CCCC1CCC(C)(C)C1 | C=C1CS(=O)(=O)CO1 | 164.182 | 34.8308 | -0.1233 | 4 | 0 | 18 | 52.6 |
NC1C=CC2=C1C(=N)SN2 | N=c1s[nH]c2c1C(N)C=C2 | false | CC1CCC2CCC(C)C12 | N=c1s[nH]c2c1CC=C2 | 153.21 | 40.4868 | 0.58227 | 3 | 3 | 17 | 65.66 |
CN1C=NC2CS(=O)(=O)C12 | CN1C=NC2CS(=O)(=O)C21 | false | CC1CCC2CC(C)(C)C12 | O=S1(=O)CC2N=CNC21 | 160.198 | 37.6178 | -0.9168 | 4 | 0 | 18 | 49.74 |
CC1=NC(O)=C(CC=C)S1 | C=CCc1sc(C)nc1O | false | CCCC1CC(C)CC1C | c1cscn1 | 155.222 | 42.4168 | 1.88562 | 3 | 1 | 19 | 33.12 |
O=S1(=O)NC=CCCC=C1 | O=S1(=O)C=CCCC=CN1 | false | CC1(C)CCCCCCC1 | O=S1(=O)C=CCCC=CN1 | 159.21 | 39.5695 | 0.727 | 2 | 1 | 19 | 46.17 |
CNN=CCCS(O)(=O)=O | CNN=CCCS(=O)(=O)O | false | CCCCCCC(C)(C)C | 166.202 | 38.5843 | -0.5305 | 4 | 2 | 20 | 78.76 | |
CCC1=CSC2=C1OC=C2 | CCc1csc2ccoc12 | false | CCC1CCC2CCCC12 | c1cc2sccc2o1 | 152.218 | 43.469 | 3.0567 | 2 | 0 | 18 | 13.14 |
C=C1C(=O)NC2=CSN=C12 | C=C1C(=O)Nc2csnc21 | false | CC1CC2CCCC2C1C | C=C1C(=O)Nc2csnc21 | 152.178 | 39.7777 | 1.1084 | 3 | 1 | 14 | 41.99 |
OC1=CN=C(OC2CC2)S1 | Oc1cnc(OC2CC2)s1 | false | CC1CCC(CC2CC2)C1 | c1csc(OC2CC2)n1 | 157.194 | 37.4288 | 1.3899 | 4 | 1 | 17 | 42.35 |
O=C1CCC2=C(C1)SN=C2 | O=C1CCc2cnsc2C1 | false | CC1CCC2CCCC2C1 | O=C1CCc2cnsc2C1 | 153.206 | 39.146 | 1.2009 | 3 | 0 | 17 | 29.96 |
CC=C1NS(=O)(=O)N=CO1 | CC=C1NS(=O)(=O)N=CO1 | true | CCC1CCCC(C)(C)C1 | C=C1NS(=O)(=O)N=CO1 | 162.17 | 35.3895 | -0.2594 | 3 | 1 | 16 | 67.76 |
CC#CS(=O)(=O)OCC=O | CC#CS(=O)(=O)OCC=O | true | CCCCC(C)(C)CCC | 162.166 | 34.3858 | -0.4875 | 4 | 0 | 16 | 60.44 | |
CC1NC1C1=COC=C1Cl | CC1NC1c1cocc1Cl | false | CC1CCCC1C1CC1C | c1cc(C2CN2)co1 | 157.6 | 39.0567 | 1.9658 | 2 | 1 | 18 | 35.08 |
C=CS(=O)(=O)NNC1CC1 | C=CS(=O)(=O)NNC1CC1 | true | CCC(C)(C)CCC1CC1 | C1CC1 | 162.214 | 38.4102 | -0.2837 | 3 | 2 | 20 | 58.2 |
OCC1=C(SC=C1O)C=C | C=Cc1scc(O)c1CO | false | CCC1CCC(C)C1CC | c1ccsc1 | 156.206 | 41.9976 | 1.589 | 3 | 2 | 18 | 40.46 |
CCCN1SC=CC1=NN | CCCn1sccc1=NN | false | CCCC1CCCC1CC | N=c1ccs[nH]1 | 157.242 | 42.3504 | 0.734 | 4 | 1 | 21 | 43.31 |
CC1C2CON(C12)C(N)=S | CC1C2CON(C(N)=S)C12 | false | CC(C)C1CCC2C(C)C12 | C1ONC2CC12 | 158.226 | 41.0184 | 0.1117 | 2 | 1 | 20 | 38.49 |
CC1=CC2=C(C1)SC(N)=N2 | CC1=Cc2nc(N)sc2C1 | false | CC1CC2CC(C)CC2C1 | C1=Cc2ncsc2C1 | 152.222 | 43.8814 | 1.6847 | 3 | 1 | 18 | 38.91 |
COC1=C(SC(C)=N1)C=O | COc1nc(C)sc1C=O | false | CCC1CC(C)CC1CC | c1cscn1 | 157.194 | 38.7905 | 1.27262 | 4 | 0 | 17 | 39.19 |
NCC1=CN=C(OC=C)S1 | C=COc1ncc(CN)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 156.21 | 40.8304 | 1.1241 | 4 | 1 | 18 | 48.14 |
OC=C1N=CC2=C1C=CS2 | OC=C1N=Cc2sccc21 | false | CCC1CCC2CCCC12 | C=C1N=Cc2sccc21 | 151.19 | 42.5188 | 2.037 | 3 | 1 | 15 | 32.59 |
NC1=C(SC=C1C#N)C#C | C#Cc1scc(C#N)c1N | false | CCC1CCC(CC)C1C | c1ccsc1 | 148.19 | 41.3814 | 1.18328 | 3 | 1 | 14 | 49.81 |
CON1SC(=N)N=C1C=C | C=Cc1nc(=N)sn1OC | false | CCC1CC(C)CC1CC | N=c1nc[nH]s1 | 157.198 | 38.5537 | 0.12547 | 5 | 1 | 17 | 50.9 |
CC(C(O)=O)C1=CC=CS1 | CC(C(=O)O)c1cccs1 | false | CC(C)C(C)C1CCCC1 | c1ccsc1 | 156.206 | 40.3698 | 1.9362 | 2 | 1 | 18 | 37.3 |
COC1=C(N)C=C(S1)C=O | COc1sc(C=O)cc1N | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 157.194 | 40.6709 | 1.1514 | 4 | 1 | 17 | 52.32 |
NC(=S)NN=CCCC#N | N#CCCC=NNC(N)=S | false | CCCCCCCC(C)C | 156.214 | 43.2601 | 0.10918 | 3 | 2 | 18 | 74.2 | |
CS(=O)(=O)C1COC1CO | CS(=O)(=O)C1COC1CO | true | CCC1CCC1C(C)(C)C | C1COC1 | 166.198 | 35.4576 | -1.2093 | 4 | 1 | 20 | 63.6 |
CC1=NC2=CSC(N)=C2O1 | Cc1nc2csc(N)c2o1 | false | CC1CC2CCC(C)C2C1 | c1nc2cscc2o1 | 154.194 | 41.0354 | 1.77992 | 4 | 1 | 16 | 52.05 |
CCN1C=C(Cl)C(C)=C1O | CCn1cc(Cl)c(C)c1O | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 159.616 | 41.5178 | 2.17542 | 2 | 1 | 20 | 25.16 |
N=CNCC1CS(=O)(=O)C1 | N=CNCC1CS(=O)(=O)C1 | true | CCCCC1CC(C)(C)C1 | O=S1(=O)CCC1 | 162.214 | 38.9302 | -0.77233 | 3 | 2 | 20 | 70.02 |
CC1N(C)C(=S)NC1=NO | CC1C(=NO)NC(=S)N1C | false | CCC1CC(C)C(C)C1C | N=C1CNC(=S)N1 | 159.214 | 42.1802 | -0.0175 | 3 | 2 | 19 | 47.86 |
O=S1(=O)C=NN2CCN=C12 | O=S1(=O)C=NN2CCN=C21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)C=NN2CCN=C21 | 159.17 | 36.4198 | -0.9703 | 5 | 0 | 15 | 62.1 |
COCOCC1=CSN=C1 | COCOCc1cnsc1 | false | CCCCCC1CCCC1 | c1cnsc1 | 159.21 | 38.779 | 1.2636 | 4 | 0 | 19 | 31.35 |
CCNN1SC(C)=NC1=O | CCNn1sc(C)nc1=O | false | CCCC1CC(C)CC1C | O=c1ncs[nH]1 | 159.214 | 41.0127 | 0.17662 | 5 | 1 | 19 | 46.92 |
NCC1CC2=CSC(=N)N12 | N=c1scc2n1C(CN)C2 | false | CCC1CC2CCC(C)C12 | N=c1scc2n1CC2 | 155.226 | 39.9591 | 0.08497 | 4 | 2 | 19 | 54.8 |
CNS(=O)(=O)C#CCCN | CNS(=O)(=O)C#CCCN | true | CCCCCC(C)(C)CC | 162.214 | 39.4269 | -1.1547 | 3 | 2 | 20 | 72.19 | |
CN1CCN2C=CSC2=N1 | CN1CCN2C=CSC2=N1 | true | CC1CCC2CCCC2C1 | C1=CN2CCNN=C2S1 | 155.226 | 43.502 | 0.7228 | 4 | 0 | 19 | 18.84 |
OC1C2CC=CC2S1(=O)=O | O=S1(=O)C(O)C2CC=CC21 | false | CC1C2CCCC2C1(C)C | O=S1(=O)CC2CC=CC21 | 160.194 | 35.9616 | -0.3221 | 3 | 1 | 18 | 54.37 |
N=CN1CCOCS1(=O)=O | N=CN1CCOCS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)COCCN1 | 164.186 | 35.2285 | -0.78703 | 4 | 1 | 18 | 70.46 |
C=CCC1C=NOS1(=O)=O | C=CCC1C=NOS1(=O)=O | true | CCCC1CCCC1(C)C | O=S1(=O)CC=NO1 | 161.182 | 37.0988 | 0.2769 | 4 | 0 | 17 | 55.73 |
CCC1(C)CS(=O)(=O)C=C1 | CCC1(C)C=CS(=O)(=O)C1 | false | CCC1(C)CCC(C)(C)C1 | O=S1(=O)C=CCC1 | 160.238 | 41.3248 | 1.3448 | 2 | 0 | 22 | 34.14 |
OC1CCCC2=C1SC=C2 | OC1CCCc2ccsc21 | false | CC1CCCC2CCCC12 | c1cc2c(s1)CCCC2 | 154.234 | 42.2168 | 2.1178 | 2 | 1 | 20 | 20.23 |
NS(=O)(=O)C1=CC=CN=C1 | NS(=O)(=O)c1cccnc1 | false | CC(C)(C)C1CCCCC1 | c1ccncc1 | 158.182 | 35.6102 | -0.271 | 3 | 1 | 16 | 73.05 |
NCC1=NNC(=O)C=C1Cl | NCc1n[nH]c(=O)cc1Cl | false | CCC1CCC(C)CC1C | O=c1cccn[nH]1 | 159.576 | 37.7591 | -0.118 | 3 | 2 | 16 | 71.77 |
NN1CC2(CC2)ONC1=S | NN1CC2(CC2)ONC1=S | true | CC1CCC2(CC2)CC1C | S=C1NCC2(CC2)ON1 | 159.214 | 39.6771 | -0.4856 | 3 | 2 | 19 | 50.52 |
CC1=COC2=C(O1)C=CS2 | CC1=COc2sccc2O1 | false | CC1CCC2CCCC2C1 | C1=COc2sccc2O1 | 154.19 | 39.332 | 2.3806 | 3 | 0 | 16 | 18.46 |
C=C1CNC(=S)NC(=O)C1 | C=C1CNC(=S)NC(=O)C1 | true | CC1CCC(C)CC(C)C1 | C=C1CNC(=S)NC(=O)C1 | 156.21 | 42.5004 | -0.063 | 2 | 2 | 18 | 41.13 |
CC1(NS(=O)(=O)C=C1)C#N | CC1(C#N)C=CS(=O)(=O)N1 | false | CCC1(C)CCC(C)(C)C1 | O=S1(=O)C=CCN1 | 158.182 | 35.2135 | -0.28462 | 3 | 1 | 16 | 69.96 |
CC1CC(=C)N(C)S1(=O)=O | C=C1CC(C)S(=O)(=O)N1C | false | CC1CC(C)C(C)(C)C1C | C=C1CCS(=O)(=O)N1 | 161.226 | 39.9018 | 0.5539 | 2 | 0 | 21 | 37.38 |
CS(=O)(=O)CC=NN=CN | CS(=O)(=O)CC=NN=CN | true | CCCCCCC(C)(C)C | 163.202 | 40.8822 | -0.9962 | 4 | 1 | 19 | 84.88 | |
CC(C)C1=CC(=CS1)C#C | C#Cc1csc(C(C)C)c1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 150.246 | 46.343 | 2.8528 | 1 | 0 | 20 | 0 |
CC1C2NC2C2=C1SC=C2 | CC1c2sccc2C2NC12 | false | CC1C2CCCC2C2CC12 | c1cc2c(s1)CC1NC21 | 151.234 | 42.3987 | 1.8781 | 2 | 1 | 19 | 21.94 |
CC#CCN1SC(=O)N=C1 | CC#CCn1cnc(=O)s1 | false | CCCCC1CCC(C)C1 | O=c1nc[nH]s1 | 154.194 | 39.824 | 0.3281 | 4 | 0 | 16 | 34.89 |
CC(C)N=C1C=NSN1O | CC(C)N=c1cnsn1O | false | CC(C)CC1CCCC1C | N=c1cns[nH]1 | 159.214 | 37.9875 | 0.491 | 5 | 1 | 19 | 50.41 |
NC1CC(N)C2=CSC=C12 | NC1CC(N)c2cscc21 | false | CC1CC(C)C2CCCC12 | c1scc2c1CCC2 | 154.238 | 42.7928 | 1.1514 | 3 | 2 | 20 | 52.04 |
CN1C=C(OC=C)SC1=N | C=COc1cn(C)c(=N)s1 | false | CCCC1CC(C)C(C)C1 | N=c1[nH]ccs1 | 156.21 | 39.9697 | 1.08837 | 4 | 1 | 18 | 38.01 |
NN1C(=C)COCS1(=O)=O | C=C1COCS(=O)(=O)N1N | false | CC1CCCC(C)(C)C1C | C=C1COCS(=O)(=O)N1 | 164.186 | 34.9052 | -1.0067 | 4 | 1 | 18 | 72.63 |
CC#CC(O)C1=NC=CS1 | CC#CC(O)c1nccs1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 153.206 | 40.5238 | 1.1998 | 3 | 1 | 17 | 33.12 |
CC(C)C1=C(Cl)C(N)=NO1 | CC(C)c1onc(N)c1Cl | false | CC(C)C1CCC(C)C1C | c1cnoc1 | 160.604 | 40.0144 | 2.0336 | 3 | 1 | 19 | 52.05 |
CC=COC1=CN=C(N)S1 | CC=COc1cnc(N)s1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 156.21 | 41.9684 | 1.6377 | 4 | 1 | 18 | 48.14 |
OC(C#C)C1OCS1(=O)=O | C#CC(O)C1OCS1(=O)=O | false | CCC(C)C1CCC1(C)C | O=S1(=O)COC1 | 162.166 | 33.4996 | -1.2909 | 4 | 1 | 16 | 63.6 |
CCC1=NC(=CS1)C(C)O | CCc1nc(C(C)O)cs1 | false | CCC1CCC(C(C)C)C1 | c1cscn1 | 157.238 | 42.1258 | 1.7588 | 3 | 1 | 21 | 33.12 |
CC1=C2SC=C(O)C2=CO1 | Cc1occ2c(O)csc12 | false | CC1CCC2C(C)CCC12 | c1cc2cocc2s1 | 154.19 | 40.4928 | 2.50832 | 3 | 1 | 16 | 33.37 |
O=S1(=O)CC2CC1OCC2 | O=S1(=O)CC2CCOC1C2 | false | CC1(C)CC2CCCC1C2 | O=S1(=O)CC2CCOC1C2 | 162.21 | 36.2508 | 0.1675 | 3 | 0 | 20 | 43.37 |
CNC(=S)NC(C)(C)CO | CNC(=S)NC(C)(C)CO | true | CCC(C)CC(C)(C)CC | 162.258 | 45.9582 | -0.1488 | 2 | 3 | 24 | 44.29 | |
CNNC(=S)NC(C)(C)C | CNNC(=S)NC(C)(C)C | true | CCCC(C)CC(C)(C)C | 161.274 | 47.6821 | 0.3834 | 2 | 3 | 25 | 36.09 | |
CC1=NC=CN1S(O)(=O)=O | Cc1nccn1S(=O)(=O)O | false | CC1CCCC1C(C)(C)C | c1c[nH]cn1 | 162.17 | 33.9106 | -0.15758 | 4 | 1 | 16 | 72.19 |
CCS(=O)(=O)C(=C)C(N)=O | C=C(C(N)=O)S(=O)(=O)CC | false | CCC(C)(C)C(C)C(C)C | 163.198 | 37.7952 | -0.5799 | 3 | 1 | 19 | 77.23 | |
NC1=CC(=O)NS(=O)(=O)C1 | NC1=CC(=O)NS(=O)(=O)C1 | true | CC1CC(C)CC(C)(C)C1 | O=C1C=CCS(=O)(=O)N1 | 162.17 | 34.1999 | -1.7114 | 4 | 2 | 16 | 89.26 |
CC=CC#CS(=O)(=O)C=C | C=CS(=O)(=O)C#CC=CC | false | CCCCCC(C)(C)CC | 156.206 | 41.7068 | 1.0817 | 2 | 0 | 18 | 34.14 | |
NC(=S)NC1CC2OC2C1 | NC(=S)NC1CC2OC2C1 | true | CC(C)CC1CC2CC2C1 | C1CC2OC2C1 | 158.226 | 41.6041 | -0.2506 | 2 | 2 | 20 | 50.58 |
CN1C2C1C1NC2S1(=O)=O | CN1C2C1C1NC2S1(=O)=O | true | CC1C2C1C1CC2C1(C)C | O=S1(=O)C2NC1C1NC12 | 160.198 | 34.9705 | -1.6472 | 4 | 1 | 18 | 49.18 |
CCC=CC1=CN=C(C)S1 | CCC=Cc1cnc(C)s1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 153.25 | 46.176 | 2.87472 | 2 | 0 | 21 | 12.89 |
COS(=O)(=O)C(C)N(C)C | COS(=O)(=O)C(C)N(C)C | true | CCC(C)(C)C(C)C(C)C | 167.23 | 39.0778 | -0.1298 | 4 | 0 | 23 | 46.61 | |
CC12CS(=O)(=O)C=CC1O2 | CC12CS(=O)(=O)C=CC1O2 | true | CC1(C)CCC2CC2(C)C1 | O=S1(=O)C=CC2OC2C1 | 160.194 | 36.2048 | 0.086 | 3 | 0 | 18 | 46.67 |
CC1=NN(O)C2=C1C=CS2 | Cc1nn(O)c2sccc12 | false | CC1CC(C)C2CCCC12 | c1cc2cn[nH]c2s1 | 154.194 | 39.5315 | 1.64352 | 4 | 1 | 16 | 38.05 |
NCCC1=CC(C=C)=CS1 | C=Cc1csc(CCN)c1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 153.25 | 47.1684 | 1.8923 | 2 | 1 | 21 | 26.02 |
NCC1=C(CO)C(Cl)=CN1 | NCc1[nH]cc(Cl)c1CO | false | CCC1CCC(C)C1CC | c1cc[nH]c1 | 160.604 | 39.6169 | 0.6191 | 2 | 3 | 19 | 62.04 |
CC12CCC1S(=O)(=O)NO2 | CC12CCC1S(=O)(=O)NO2 | true | CC1(C)CCC2(C)CCC12 | O=S1(=O)NOC2CCC21 | 163.198 | 34.5675 | -0.2279 | 3 | 1 | 19 | 55.4 |
CN1SC(CC=C)=CC1=N | C=CCc1cc(=N)n(C)s1 | false | CCCC1CC(C)C(C)C1 | N=c1ccs[nH]1 | 154.238 | 43.0457 | 1.29457 | 3 | 1 | 20 | 28.78 |
CN=C1NOS(=O)(=O)C1=C | C=C1C(=NC)NOS1(=O)=O | false | CCC1CCC(C)(C)C1C | C=C1C(=N)NOS1(=O)=O | 162.17 | 35.6395 | -0.607 | 4 | 1 | 16 | 67.76 |
CNS(=O)(=O)C(C)=C(N)N | CNS(=O)(=O)C(C)=C(N)N | true | CCC(C)(C)C(C)C(C)C | 165.218 | 39.0543 | -1.358 | 4 | 3 | 21 | 98.21 | |
CC12CC(C1O)S(=O)(=O)O2 | CC12CC(C1O)S(=O)(=O)O2 | true | CC1C2CC1(C)CC2(C)C | O=S1(=O)OC2CC1C2 | 164.182 | 32.8216 | -0.7617 | 4 | 1 | 18 | 63.6 |
CC1C2CC2C2=C1C=NS2 | CC1c2cnsc2C2CC12 | false | CC1C2CCCC2C2CC12 | c1nsc2c1CC1CC21 | 151.234 | 41.377 | 2.3637 | 2 | 0 | 19 | 12.89 |
CC(=NN)C1=C(C)SC=C1 | CC(=NN)c1ccsc1C | false | CCC(C)C1CCCC1C | c1ccsc1 | 154.238 | 45.4544 | 1.73922 | 3 | 1 | 20 | 38.38 |
CC(C#C)C1=NSC(C)=N1 | C#CC(C)c1nsc(C)n1 | false | CCC(C)C1CCC(C)C1 | c1ncsn1 | 152.222 | 41.894 | 1.58322 | 3 | 0 | 18 | 25.78 |
C1NC2C1NC1=C2SC=C1 | c1cc2c(s1)C1NCC1N2 | false | C1CC2CC3CCC3C2C1 | c1cc2c(s1)C1NCC1N2 | 152.222 | 42.4734 | 1.1865 | 3 | 2 | 18 | 24.06 |
O=S1(=O)NN=C2CNC=C12 | O=S1(=O)NN=C2CNC=C21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)NN=C2CNC=C21 | 159.17 | 35.5762 | -1.28 | 4 | 2 | 15 | 70.56 |
CC1(C)ONC(=S)N2CC12 | CC1(C)ONC(=S)N2CC21 | false | CC1CCC(C)(C)C2CC12 | S=C1NOCC2CN12 | 158.226 | 41.3917 | 0.2689 | 2 | 1 | 20 | 24.27 |
CS(=O)(=O)CCCC(N)=O | CS(=O)(=O)CCCC(N)=O | true | CC(C)CCCC(C)(C)C | 165.214 | 38.1392 | -0.7035 | 3 | 1 | 21 | 77.23 | |
CCC1=C2SN=NC2=NO1 | CCc1onc2nnsc12 | false | CCC1CCC2CCCC12 | c1onc2nnsc12 | 155.182 | 36.854 | 1.2417 | 5 | 0 | 15 | 51.81 |
ON1C=C(Cl)C=C1C1CN1 | On1cc(Cl)cc1C1CN1 | false | CC1CC(C)C(C2CC2)C1 | c1c[nH]c(C2CN2)c1 | 158.588 | 37.3702 | 1.0231 | 3 | 2 | 17 | 47.1 |
OC(C#C)C1NCS1(=O)=O | C#CC(O)C1NCS1(=O)=O | false | CCC(C)C1CCC1(C)C | O=S1(=O)CNC1 | 161.182 | 35.5503 | -1.7179 | 4 | 2 | 17 | 66.4 |
O=S1(=O)C2CCC1OCO2 | O=S1(=O)C2CCC1OCO2 | true | CC1(C)C2CCCC1CC2 | O=S1(=O)C2CCC1OCO2 | 164.182 | 32.7668 | -0.1485 | 4 | 0 | 18 | 52.6 |
CC1=CSC(=N1)C(N)C#C | C#CC(N)c1nc(C)cs1 | false | CCC(C)C1CCC(C)C1 | c1cscn1 | 152.222 | 42.6124 | 1.08452 | 3 | 1 | 18 | 38.91 |
CCC1CN1S(=O)(=O)C#C | C#CS(=O)(=O)N1CC1CC | false | CCC1CC1C(C)(C)CC | C1CN1 | 159.21 | 38.5378 | 0.0011 | 2 | 0 | 19 | 37.15 |
CCC1=C(SC=C1)C#CC | CC#Cc1sccc1CC | false | CCCC1CCCC1CC | c1ccsc1 | 150.246 | 46.249 | 2.6819 | 1 | 0 | 20 | 0 |
CC1=NC2=C(N1)C(C)=NS2 | Cc1nc2snc(C)c2[nH]1 | false | CC1CC2CCC(C)C2C1 | c1nc2sncc2[nH]1 | 153.21 | 41.2397 | 1.63624 | 3 | 1 | 17 | 41.57 |
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