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=S1(=O)CC2CCC1CN2 | O=S1(=O)CC2CCC1CN2 | true | CC1(C)CC2CCC1CC2 | O=S1(=O)CC2CCC1CN2 | 161.226 | 38.5995 | -0.4646 | 3 | 1 | 21 | 46.17 |
NC1=CC=C(S1)C(O)C=O | Nc1ccc(C(O)C=O)s1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 157.194 | 39.7552 | 0.5626 | 4 | 2 | 17 | 63.32 |
O1C=CC2=C(C=CS2)N=C1 | C1=Cc2sccc2N=CO1 | false | C1CCC2CCCC2CC1 | C1=Cc2sccc2N=CO1 | 151.19 | 42.59 | 2.4088 | 3 | 0 | 15 | 21.59 |
NS(=O)(=O)C1(CNC1)C=O | NS(=O)(=O)C1(C=O)CNC1 | false | CCC1(C(C)(C)C)CCC1 | C1CNC1 | 164.186 | 34.7719 | -2.1842 | 4 | 2 | 18 | 89.26 |
CC1C(=C)C=NOS1(=O)=O | C=C1C=NOS(=O)(=O)C1C | false | CC1CCCC(C)(C)C1C | C=C1C=NOS(=O)(=O)C1 | 161.182 | 37.0988 | 0.2769 | 4 | 0 | 17 | 55.73 |
C=CC1=NC=C(CC#N)S1 | C=Cc1ncc(CC#N)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 150.206 | 41.522 | 1.85218 | 3 | 0 | 16 | 36.68 |
C=CNC(=N)C1=CSC=N1 | C=CNC(=N)c1cscn1 | false | CCCC(C)C1CCCC1 | c1cscn1 | 153.21 | 42.2754 | 1.20157 | 3 | 2 | 17 | 48.77 |
NN1C2CC2N(C=C)C1=S | C=CN1C(=S)N(N)C2CC21 | false | CCC1C(C)C(C)C2CC12 | S=C1NC2CC2N1 | 155.226 | 42.8534 | 0.047 | 2 | 1 | 19 | 32.5 |
S=C1NC=C2CC=CC2N1 | S=C1NC=C2CC=CC2N1 | true | CC1CCC2CCCC2C1 | S=C1NC=C2CC=CC2N1 | 152.222 | 44.4974 | 0.6765 | 1 | 2 | 18 | 24.06 |
CC(C#C)C1=C(C)SC=C1 | C#CC(C)c1ccsc1C | false | CCC(C)C1CCCC1C | c1ccsc1 | 150.246 | 46.304 | 2.79322 | 1 | 0 | 20 | 0 |
C#CCC=CC1=NN=CS1 | C#CCC=Cc1nncs1 | false | CCCCCC1CCCC1 | c1nncs1 | 150.206 | 42.393 | 1.5746 | 3 | 0 | 16 | 25.78 |
ClC1=CC=C2CNCC2=C1 | Clc1ccc2c(c1)CNC2 | false | CC1CCC2CCCC2C1 | c1ccc2c(c1)CNC2 | 153.612 | 41.9957 | 1.9432 | 1 | 1 | 18 | 12.03 |
CC1CN2NC=C(Cl)C2=N1 | CC1CN2NC=C(Cl)C2=N1 | true | CC1CC2CCC(C)C2C1 | C1=CC2=NCCN2N1 | 157.604 | 40.6747 | 0.6874 | 3 | 1 | 18 | 27.63 |
N=C1SC=C2CCC(=O)N12 | N=c1scc2n1C(=O)CC2 | false | CC1CCC2CCC(C)C12 | N=c1scc2n1C(=O)CC2 | 154.194 | 37.1112 | 0.61547 | 4 | 1 | 16 | 45.85 |
COC1CNS(=O)(=O)C=C1 | COC1C=CS(=O)(=O)NC1 | false | CCC1CCC(C)(C)CC1 | O=S1(=O)C=CCCN1 | 163.198 | 36.8595 | -0.5519 | 3 | 1 | 19 | 55.4 |
CC1CC1(C)N(C)C(N)=S | CC1CC1(C)N(C)C(N)=S | true | CC(C)C(C)C1(C)CC1C | C1CC1 | 158.27 | 46.7344 | 0.9603 | 1 | 1 | 24 | 29.26 |
CCC1NC(=O)NS1(=O)=O | CCC1NC(=O)NS1(=O)=O | true | CCC1CC(C)CC1(C)C | O=C1NCS(=O)(=O)N1 | 164.186 | 34.6662 | -0.6349 | 3 | 2 | 18 | 75.27 |
CC#CC1=C(C)C=C(O)S1 | CC#Cc1sc(O)cc1C | false | CCCC1CC(C)CC1C | c1ccsc1 | 152.218 | 43.2728 | 2.13352 | 2 | 1 | 18 | 20.23 |
ClC1=CSN=C1NCC=C | C=CCNc1nscc1Cl | false | CCCCC1CCCC1C | c1cnsc1 | 174.656 | 45.8107 | 2.3944 | 3 | 1 | 17 | 24.92 |
CC1=C(Cl)C(=O)C=C(N)N1 | Cc1[nH]c(N)cc(=O)c1Cl | false | CC1CC(C)C(C)C(C)C1 | O=c1cc[nH]cc1 | 158.588 | 41.2221 | 0.91892 | 2 | 2 | 17 | 58.88 |
S=C1NOCC(N1)C1CC1 | S=C1NOCC(C2CC2)N1 | false | CC1CCCC(C2CC2)C1 | S=C1NOCC(C2CC2)N1 | 158.226 | 41.3334 | 0.1743 | 2 | 2 | 20 | 33.29 |
CC1=C(N)C2=C(SC=N2)S1 | Cc1sc2scnc2c1N | false | CC1CC2CCCC2C1C | c1cc2ncsc2s1 | 170.262 | 46.6464 | 2.24842 | 4 | 1 | 16 | 38.91 |
CS(=O)(=O)CCC(O)C=O | CS(=O)(=O)CCC(O)C=O | true | CCC(C)CCC(C)(C)C | 166.198 | 36.3986 | -1.0191 | 4 | 1 | 20 | 71.44 | |
CNC1=CN=C(OC=C)S1 | C=COc1ncc(NC)s1 | false | CCCC1CCC(CC)C1 | c1cscn1 | 156.21 | 42.4857 | 1.7071 | 4 | 1 | 18 | 34.15 |
CN1C(=S)NCC=C1C#C | C#CC1=CCNC(=S)N1C | false | CCC1CCCC(C)C1C | S=C1NC=CCN1 | 152.222 | 45.2797 | 0.3234 | 1 | 1 | 18 | 15.27 |
O=S1(=O)NN=C2OCC=C12 | O=S1(=O)NN=C2OCC=C21 | false | CC1(C)CCC2CCCC21 | O=S1(=O)NN=C2OCC=C21 | 160.154 | 33.5255 | -0.853 | 4 | 1 | 14 | 67.76 |
COC1=CC(C)=C(S1)C#N | COc1cc(C)c(C#N)s1 | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 153.206 | 40.323 | 1.9368 | 3 | 0 | 17 | 33.02 |
CC(C)=C(CN)NC(N)=S | CC(C)=C(CN)NC(N)=S | true | CCC(CC(C)C)C(C)C | 159.258 | 47.3495 | 0.0722 | 2 | 3 | 23 | 64.07 | |
NC(=S)NCC1=CN=CO1 | NC(=S)NCc1cnco1 | false | CC(C)CCC1CCCC1 | c1cocn1 | 157.198 | 40.1281 | 0.0078 | 3 | 2 | 17 | 64.08 |
CC(O)C1=CSC(C=C)=C1 | C=Cc1cc(C(C)O)cs1 | false | CCC1CCC(C(C)C)C1 | c1ccsc1 | 154.234 | 45.0438 | 2.4444 | 2 | 1 | 20 | 20.23 |
OC1=CC2=CSN=C2N=N1 | Oc1cc2csnc2nn1 | false | CC1CCC2CCCC2C1 | c1cc2csnc2nn1 | 153.166 | 36.8748 | 0.7919 | 5 | 1 | 13 | 58.9 |
NC(=S)NN1CC(C1)C#N | N#CC1CN(NC(N)=S)C1 | false | CCC1CC(CC(C)C)C1 | C1CNC1 | 156.214 | 40.5971 | -0.81002 | 3 | 2 | 18 | 65.08 |
CCC1C(C)ONS1(=O)=O | CCC1C(C)ONS1(=O)=O | true | CCC1C(C)CCC1(C)C | O=S1(=O)CCON1 | 165.214 | 36.6815 | 0.0181 | 3 | 1 | 21 | 55.4 |
O=S1(=O)C=COCC11CN1 | O=S1(=O)C=COCC12CN2 | false | CC1(C)CCCCC12CC2 | O=S1(=O)C=COCC12CN2 | 161.182 | 34.7455 | -0.7979 | 4 | 1 | 17 | 65.31 |
OCC1=CC(Cl)=CC=C1Cl | OCc1cc(Cl)ccc1Cl | false | CCC1CC(C)CCC1C | c1ccccc1 | 177.03 | 42.3848 | 2.4857 | 1 | 1 | 16 | 20.23 |
CN(CC1=NC=CS1)C=N | CN(C=N)Cc1nccs1 | false | CCC(C)CC1CCCC1 | c1cscn1 | 155.226 | 42.3647 | 1.18197 | 3 | 1 | 19 | 39.98 |
NCCC1=CC(CN)=NS1 | NCCc1cc(CN)ns1 | false | CCCC1CCC(CC)C1 | c1cnsc1 | 157.242 | 42.7638 | 0.103 | 4 | 2 | 21 | 64.93 |
ON=CC1=CCS(=O)(=O)C1 | O=S1(=O)CC=C(C=NO)C1 | false | CCCC1CCC(C)(C)C1 | O=S1(=O)CC=CC1 | 161.182 | 37.0153 | -0.1988 | 4 | 1 | 17 | 66.73 |
NC1=CC(C=C)=C(S1)C#N | C=Cc1cc(N)sc1C#N | false | CCC1CC(C)CC1CC | c1ccsc1 | 150.206 | 43.5374 | 1.84498 | 3 | 1 | 16 | 49.81 |
NC(CO)C1=CSC(O)=C1 | NC(CO)c1csc(O)c1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 159.21 | 39.998 | 0.4458 | 4 | 3 | 19 | 66.48 |
CC1(C)C2CC1S(=O)(=O)N2 | CC1(C)C2CC1S(=O)(=O)N2 | true | CC1(C)CC2CC1C2(C)C | O=S1(=O)NC2CC1C2 | 161.226 | 38.0295 | 0.0865 | 2 | 1 | 21 | 46.17 |
CC1(CN)COS(=O)(=O)N1 | CC1(CN)COS(=O)(=O)N1 | true | CCC1(C)CCC(C)(C)C1 | O=S1(=O)NCCO1 | 166.202 | 35.4669 | -1.4316 | 4 | 2 | 20 | 81.42 |
CN1C(=N)SN=C1[N+]([O-])=O | Cn1c([N+](=O)[O-])nsc1=N | false | CC(C)C1CCC(C)C1C | N=c1[nH]cns1 | 160.158 | 33.5941 | -0.13073 | 6 | 1 | 14 | 84.81 |
ONS(=O)(=O)C#CCC=C | C=CCC#CS(=O)(=O)NO | false | CCCCCC(C)(C)CC | 161.182 | 36.432 | -0.168 | 3 | 2 | 17 | 66.4 | |
ClC1=CNSC1=NN1CC1 | Clc1c[nH]sc1=NN1CC1 | false | CC1CCCC1CC1CC1 | c1cc(=NN2CC2)s[nH]1 | 175.644 | 40.8157 | 0.8609 | 3 | 1 | 16 | 31.16 |
CC1=CSC(ON=C)=C1Cl | C=NOc1scc(C)c1Cl | false | CCCC1CCC(C)C1C | c1ccsc1 | 175.64 | 44.243 | 2.70432 | 3 | 0 | 16 | 21.59 |
CC1=C(CC#N)SC(O)=C1 | Cc1cc(O)sc1CC#N | false | CCCC1CC(C)CC1C | c1ccsc1 | 153.206 | 40.0378 | 1.8282 | 3 | 1 | 17 | 44.02 |
NCC=CC1=C(O)SC=N1 | NCC=Cc1ncsc1O | false | CCCCC1CCCC1C | c1cscn1 | 156.21 | 41.8672 | 0.8206 | 4 | 2 | 18 | 59.14 |
CC1=CC(Cl)=CC(N)=C1O | Cc1cc(Cl)cc(N)c1O | false | CC1CC(C)C(C)C(C)C1 | c1ccccc1 | 157.6 | 42.2662 | 1.93622 | 2 | 2 | 18 | 46.25 |
CCC(C)C(C)S(N)(=O)=O | CCC(C)C(C)S(N)(=O)=O | true | CCC(C)C(C)C(C)(C)C | 165.258 | 42.0242 | 0.7095 | 2 | 1 | 25 | 60.16 | |
CC12OC1CCCS2(=O)=O | CC12OC1CCCS2(=O)=O | true | CC1(C)CCCC2CC21C | O=S1(=O)CCCC2OC21 | 162.21 | 36.2988 | 0.31 | 3 | 0 | 20 | 46.67 |
CC1=C(Cl)C(C=CO1)=NN | Cc1occc(=NN)c1Cl | false | CCC1CCCC(C)C1C | N=c1ccocc1 | 158.588 | 38.2054 | 1.01582 | 3 | 1 | 17 | 51.52 |
CC(CO)N1CCS1(=O)=O | CC(CO)N1CCS1(=O)=O | true | CCC(C)C1CCC1(C)C | O=S1(=O)CCN1 | 165.214 | 37.0406 | -0.9874 | 3 | 1 | 21 | 57.61 |
C=CC1=CC2CC2S1(=O)=O | C=CC1=CC2CC2S1(=O)=O | true | CCC1CC2CC2C1(C)C | O=S1(=O)C=CC2CC21 | 156.206 | 39.0948 | 0.8732 | 2 | 0 | 18 | 34.14 |
CN=C1CC(=O)S(=O)(=O)N1 | CN=C1CC(=O)S(=O)(=O)N1 | true | CCC1CC(C)C(C)(C)C1 | N=C1CC(=O)S(=O)(=O)N1 | 162.17 | 35.0385 | -1.1356 | 4 | 1 | 16 | 75.6 |
COCCCC1=NC=CS1 | COCCCc1nccs1 | false | CCCCCC1CCCC1 | c1cscn1 | 157.238 | 42.311 | 1.7221 | 3 | 0 | 21 | 22.12 |
C1CC2=C(SC=N2)C2OC12 | c1nc2c(s1)C1OC1CC2 | false | C1CC2CCC3CC3C2C1 | c1nc2c(s1)C1OC1CC2 | 153.206 | 38.049 | 1.5292 | 3 | 0 | 17 | 25.42 |
CC#CCOS(=O)(=O)C#N | CC#CCOS(=O)(=O)C#N | true | CCCCCC(C)(C)CC | 159.166 | 33.9348 | -0.16282 | 4 | 0 | 15 | 67.16 | |
C1CC2CC1C1=CSC=C21 | c1scc2c1C1CCC2C1 | false | C1CC2C3CCC(C3)C2C1 | c1scc2c1C1CCC2C1 | 150.246 | 43.652 | 3.1128 | 1 | 0 | 20 | 0 |
NCCC(=C)CS(N)(=O)=O | C=C(CCN)CS(N)(=O)=O | false | CCCC(C)CC(C)(C)C | 164.23 | 40.7856 | -0.8201 | 3 | 2 | 22 | 86.18 | |
CC1CC2=C(O1)SC=C2N | CC1Cc2c(N)csc2O1 | false | CC1CC2CCC(C)C2C1 | c1cc2c(s1)OCC2 | 155.222 | 42.5254 | 1.6537 | 3 | 1 | 19 | 35.25 |
CNCCC1=CSC(C)=C1 | CNCCc1csc(C)c1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 155.266 | 46.6867 | 1.81842 | 2 | 1 | 23 | 12.03 |
COS(=O)(=O)C(O)C=CC | CC=CC(O)S(=O)(=O)OC | false | CCCC(C)C(C)(C)CC | 166.198 | 36.7496 | -0.1429 | 4 | 1 | 20 | 63.6 | |
CC1C2CC2ON1C(N)=S | CC1C2CC2ON1C(N)=S | true | CC(C)C1CC2CC2C1C | C1NOC2CC12 | 158.226 | 41.0664 | 0.2542 | 2 | 1 | 20 | 38.49 |
O=CC1=CC2OC1S2(=O)=O | O=CC1=CC2OC1S2(=O)=O | true | CCC1CC2CC1C2(C)C | O=S1(=O)C2C=CC1O2 | 160.15 | 31.7278 | -0.7775 | 4 | 0 | 14 | 60.44 |
CNC(=S)N(C)NCC#C | C#CCNN(C)C(=S)NC | false | CCCCC(C)C(C)CC | 157.242 | 46.2564 | -0.4397 | 2 | 2 | 21 | 27.3 | |
CC1=C2CCCOC2=NS1 | Cc1snc2c1CCCO2 | false | CC1CCC2CCCCC12 | c1snc2c1CCCO2 | 155.222 | 40.667 | 1.77652 | 3 | 0 | 19 | 22.12 |
OCC1=CC(=N)NS1(=O)=O | N=C1C=C(CO)S(=O)(=O)N1 | false | CCC1CC(C)CC1(C)C | N=C1C=CS(=O)(=O)N1 | 162.17 | 34.951 | -1.22713 | 4 | 3 | 16 | 90.25 |
ClC1=COC2=C1CC1CN21 | Clc1coc2c1CC1CN21 | false | CC1CCC2C1CC1CC12 | c1cc2c(o1)N1CC1C2 | 155.584 | 38.556 | 1.6777 | 2 | 0 | 16 | 16.15 |
CCC1=C(C=NN)N=CS1 | CCc1scnc1C=NN | false | CCCC1CCCC1CC | c1cscn1 | 155.226 | 43.2734 | 0.9981 | 4 | 1 | 19 | 51.27 |
C=C(C#C)S(=O)(=O)CC#N | C#CC(=C)S(=O)(=O)CC#N | false | CCCC(C)(C)C(C)CC | 155.178 | 37.3728 | 0.07168 | 3 | 0 | 15 | 57.93 | |
CC1=COC2=C(C)SN=C12 | Cc1coc2c(C)snc12 | false | CC1CCC2C(C)CCC12 | c1cc2nscc2o1 | 153.206 | 41.36 | 2.50614 | 3 | 0 | 17 | 26.03 |
CC(N)C(C)(C)S(N)(=O)=O | CC(N)C(C)(C)S(N)(=O)=O | true | CC(C)C(C)(C)C(C)(C)C | 166.246 | 40.8356 | -0.5993 | 3 | 2 | 24 | 86.18 | |
CCC1CC1NS(N)(=O)=O | CCC1CC1NS(N)(=O)=O | true | CCC1CC1CC(C)(C)C | C1CC1 | 164.23 | 38.4289 | -0.422 | 2 | 2 | 22 | 72.19 |
NCC#CC1=CSN=C1N | NCC#Cc1csnc1N | false | CCCCC1CCCC1C | c1cnsc1 | 153.21 | 42.4588 | 0.0355 | 4 | 2 | 17 | 64.93 |
CC(CO)NS(=O)(=O)C#C | C#CS(=O)(=O)NC(C)CO | false | CCC(C)CC(C)(C)CC | 163.198 | 37.4363 | -1.1227 | 3 | 2 | 19 | 66.4 | |
CC1=CC(Cl)=C(CC#N)O1 | Cc1cc(Cl)c(CC#N)o1 | false | CCCC1CC(C)CC1C | c1ccoc1 | 155.584 | 37.772 | 2.3075 | 2 | 0 | 16 | 36.93 |
CNS(=O)(=O)N(C=C)C=N | C=CN(C=N)S(=O)(=O)NC | false | CCC(CC)C(C)(C)CC | 163.202 | 38.7992 | -0.49683 | 3 | 2 | 19 | 73.26 | |
CC1=CC=NC(=O)C(Cl)=C1 | Cc1ccnc(=O)c(Cl)c1 | false | CC1CCCC(C)C(C)C1 | O=c1cccccn1 | 155.584 | 40.254 | 1.40362 | 2 | 0 | 16 | 29.96 |
CNC(=S)NC1=CC=CS1 | CNC(=S)Nc1cccs1 | false | CCC(C)CC1CCCC1 | c1ccsc1 | 172.278 | 49.5994 | 1.6643 | 2 | 2 | 18 | 24.06 |
NC1=CC2=C(S1)C(Cl)=CO2 | Nc1cc2occ(Cl)c2s1 | false | CC1CC2CCC(C)C2C1 | c1cc2sccc2o1 | 173.624 | 43.5134 | 2.7299 | 3 | 1 | 14 | 39.16 |
CCNC(C)=CS(O)(=O)=O | CCNC(C)=CS(=O)(=O)O | false | CCCC(C)CC(C)(C)C | 165.214 | 38.9823 | 0.345 | 3 | 2 | 21 | 66.4 | |
CC1CN(C1)C1=NSN=C1 | CC1CN(c2cnsn2)C1 | false | CC1CC(C2CCCC2)C1 | c1nsnc1N1CCC1 | 155.226 | 41.286 | 0.9942 | 4 | 0 | 19 | 29.02 |
N=C1SC(=O)N2CCCN12 | N=c1sc(=O)n2n1CCC2 | false | CC1CC(C)C2CCCC12 | N=c1sc(=O)n2n1CCC2 | 157.198 | 37.0407 | -0.40553 | 5 | 1 | 17 | 50.78 |
O=C1OC=CC2=NSC=C12 | O=c1occc2nscc12 | false | CC1CCCC2CCCC12 | O=c1occc2nscc12 | 153.162 | 38.156 | 1.2495 | 4 | 0 | 13 | 43.1 |
CCCN(OCC)C(N)=S | CCCN(OCC)C(N)=S | true | CCCC(CCC)C(C)C | 162.258 | 45.4084 | 0.8935 | 2 | 1 | 24 | 38.49 | |
O=CC(C#C)C1=NSN=N1 | C#CC(C=O)c1nnsn1 | false | CCC(CC)C1CCCC1 | c1nnsn1 | 153.166 | 35.342 | -0.1512 | 5 | 0 | 13 | 55.74 |
O=S1(=O)C2NC3CC2OC13 | O=S1(=O)C2NC3CC2OC31 | false | CC1(C)C2CC3CC2CC31 | O=S1(=O)C2NC3CC2OC31 | 161.182 | 32.9095 | -1.1723 | 4 | 1 | 17 | 55.4 |
CC1=CC(Cl)=C(C#C)N1N | C#Cc1c(Cl)cc(C)n1N | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 154.6 | 42.2644 | 1.14502 | 2 | 1 | 17 | 30.95 |
CC(=O)C1=CC=NC=C1Cl | CC(=O)c1ccncc1Cl | false | CC(C)C1CCCCC1C | c1ccncc1 | 155.584 | 39.2515 | 1.9376 | 2 | 0 | 16 | 29.96 |
CC(CN)OS(=O)(=O)C=C | C=CS(=O)(=O)OC(C)CN | false | CCC(C)CC(C)(C)CC | 165.214 | 38.7182 | -0.1765 | 4 | 1 | 21 | 69.39 | |
CC1=CC(Cl)=C(O1)C(N)=C | C=C(N)c1oc(C)cc1Cl | false | CC1CC(C)C(C(C)C)C1 | c1ccoc1 | 157.6 | 41.6764 | 2.17082 | 2 | 1 | 18 | 39.16 |
CS(=O)(=O)NC(CN)CN | CS(=O)(=O)NC(CN)CN | true | CCC(CC)CC(C)(C)C | 167.234 | 39.8763 | -2.1784 | 4 | 3 | 23 | 98.21 | |
O=S1(=O)OC2=CCC=C2O1 | O=S1(=O)OC2=CCC=C2O1 | true | CC1(C)CC2CCCC2C1 | O=S1(=O)OC2=CCC=C2O1 | 160.15 | 31.8728 | 0.4495 | 4 | 0 | 14 | 52.6 |
CC(C)=C(C)S(=O)(=O)C=O | CC(C)=C(C)S(=O)(=O)C=O | true | CCC(C)(C)C(C)C(C)C | 162.21 | 39.7183 | 0.9052 | 3 | 0 | 20 | 51.21 | |
NCC#CC1=NC(N)=CS1 | NCC#Cc1nc(N)cs1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 153.21 | 42.4588 | 0.0355 | 4 | 2 | 17 | 64.93 |
CC(CO)S(=O)(=O)NC=C | C=CNS(=O)(=O)C(C)CO | false | CCCC(C)(C)C(C)CC | 165.214 | 38.8003 | -0.5699 | 3 | 2 | 21 | 66.4 | |
NC=C1NC(N)=CS1(=O)=O | NC=C1NC(N)=CS1(=O)=O | true | CCC1CC(C)CC1(C)C | C=C1NC=CS1(=O)=O | 161.186 | 36.5963 | -1.4804 | 5 | 3 | 17 | 98.21 |
CC=C(C)OC1=NSC=N1 | CC=C(C)Oc1ncsn1 | false | CCC(C)CC1CCCC1 | c1ncsn1 | 156.21 | 39.968 | 1.8406 | 4 | 0 | 18 | 35.01 |
NN1C2CCOC2S1(=O)=O | NN1C2CCOC2S1(=O)=O | true | CC1C2CCCC2C1(C)C | O=S1(=O)NC2CCOC21 | 164.186 | 33.0912 | -1.3795 | 4 | 1 | 18 | 72.63 |
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