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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
NS(=O)(=O)C(=C)CNC=O | C=C(CNC=O)S(N)(=O)=O | false | CCCCC(C)C(C)(C)C | 164.186 | 36.3139 | -1.4654 | 3 | 2 | 18 | 89.26 | |
CC1=CCS(=O)(=O)C2OC12 | CC1=CCS(=O)(=O)C2OC12 | true | CC1CCC(C)(C)C2CC12 | O=S1(=O)CC=CC2OC21 | 160.194 | 36.2048 | 0.086 | 3 | 0 | 18 | 46.67 |
O=C1C2CC2C2=C1C=NS2 | O=C1c2cnsc2C2CC12 | false | CC1C2CCCC2C2CC12 | O=C1c2cnsc2C2CC12 | 151.19 | 37.2925 | 1.4429 | 3 | 0 | 15 | 29.96 |
CCCON=CS(N)(=O)=O | CCCON=CS(N)(=O)=O | true | CCCCCCC(C)(C)C | 166.202 | 37.8422 | -0.3552 | 4 | 1 | 20 | 81.75 | |
CC1=CSC2=C1CON=C2 | Cc1csc2c1CON=C2 | false | CC1CCC2CCCCC12 | C1=NOCc2ccsc21 | 153.206 | 41.439 | 1.92062 | 3 | 0 | 17 | 21.59 |
C1CC2=C(SN=C2)C=NN1 | C1=NNCCc2cnsc21 | false | C1CCC2CCCC2CC1 | C1=NNCCc2cnsc21 | 153.21 | 41.4147 | 0.6227 | 4 | 1 | 17 | 37.28 |
CC1NC1C1=C(C)N=CS1 | Cc1ncsc1C1NC1C | false | CC1CCCC1C1CC1C | c1ncc(C2CN2)s1 | 154.238 | 42.1897 | 1.48432 | 3 | 1 | 20 | 34.83 |
CC(ON=C)C1=CSN=C1 | C=NOC(C)c1cnsc1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 156.21 | 41.163 | 1.8363 | 4 | 0 | 18 | 34.48 |
CC1CNC2=C1C(N)=NS2 | CC1CNc2snc(N)c21 | false | CC1CCC2CCC(C)C12 | c1nsc2c1CCN2 | 155.226 | 43.4311 | 1.2543 | 4 | 2 | 19 | 50.94 |
CNC1=CSC(CO)=C1C | CNc1csc(CO)c1C | false | CCC1CCC(CC)C1C | c1ccsc1 | 157.238 | 44.5255 | 1.59052 | 3 | 2 | 21 | 32.26 |
NC1=C(SC(=N1)C#C)C#N | C#Cc1nc(N)c(C#N)s1 | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 149.178 | 39.1764 | 0.57828 | 4 | 1 | 13 | 62.7 |
CCC(C#C)C1=NSC=C1 | C#CC(CC)c1ccsn1 | false | CCC(CC)C1CCCC1 | c1cnsc1 | 151.234 | 43.979 | 2.2699 | 2 | 0 | 19 | 12.89 |
CC(C#N)=C(C)S(C)(=O)=O | CC(C#N)=C(C)S(C)(=O)=O | true | CCC(C)C(C)C(C)(C)C | 159.21 | 38.8308 | 0.84848 | 3 | 0 | 19 | 57.93 | |
ClC1=CON=C1C#CC=O | O=CC#Cc1nocc1Cl | false | CCCCC1CCCC1C | c1cnoc1 | 155.54 | 34.455 | 0.8784 | 3 | 0 | 12 | 43.1 |
NC1CC(C1N)S(O)(=O)=O | NC1CC(S(=O)(=O)O)C1N | false | CC1CC(C(C)(C)C)C1C | C1CCC1 | 166.202 | 35.9044 | -1.6989 | 4 | 3 | 20 | 106.41 |
NC1=NSC(=N1)C1CCC1 | Nc1nsc(C2CCC2)n1 | false | CC1CCC(C2CCC2)C1 | c1nsc(C2CCC2)n1 | 155.226 | 40.9134 | 1.3878 | 4 | 1 | 19 | 51.8 |
CC(C)C1=C(C)SC(C)=N1 | Cc1nc(C(C)C)c(C)s1 | false | CC1CC(C)C(C(C)C)C1 | c1cscn1 | 155.266 | 45.677 | 2.88334 | 2 | 0 | 23 | 12.89 |
C=CCN1SC(=N)NC1=O | C=CCn1sc(=N)[nH]c1=O | false | CCCC1CC(C)CC1C | N=c1[nH]c(=O)[nH]s1 | 157.198 | 38.9814 | -0.09663 | 4 | 2 | 17 | 61.64 |
CC(N)CN1SC(=O)C=C1 | CC(N)Cn1ccc(=O)s1 | false | CC(C)CC1CCC(C)C1 | O=c1cc[nH]s1 | 158.226 | 42.2284 | 0.257 | 4 | 1 | 20 | 48.02 |
CC1=CS(=O)(=O)OC1=NN | CC1=CS(=O)(=O)OC1=NN | true | CCC1CC(C)(C)CC1C | N=C1C=CS(=O)(=O)O1 | 162.17 | 35.3842 | -0.4776 | 5 | 1 | 16 | 81.75 |
NC1=CSC2=C1N(O)C=C2 | Nc1csc2ccn(O)c12 | false | CC1CCC2CCC(C)C12 | c1cc2sccc2[nH]1 | 154.194 | 41.4119 | 1.5223 | 4 | 2 | 16 | 51.18 |
CC(=C)C1=NC(CN)=NS1 | C=C(C)c1nc(CN)ns1 | false | CCC1CCC(C(C)C)C1 | c1ncsn1 | 155.226 | 42.5084 | 1.0299 | 4 | 1 | 19 | 51.8 |
CC(O)C(=C)C1=NN=NS1 | C=C(c1nnns1)C(C)O | false | CC(C)C(C)C1CCCC1 | c1nnns1 | 157.198 | 38.4188 | 0.3271 | 5 | 1 | 17 | 58.9 |
NC(C#C)C1=CNC(=O)S1 | C#CC(N)c1c[nH]c(=O)s1 | false | CCC(C)C1CCC(C)C1 | O=c1[nH]ccs1 | 154.194 | 40.7011 | 0.0694 | 3 | 2 | 16 | 58.88 |
CN(CC#C)CS(N)(=O)=O | C#CCN(C)CS(N)(=O)=O | false | CCCC(C)CC(C)(C)C | 162.214 | 39.4372 | -1.2026 | 3 | 1 | 20 | 63.4 | |
COC1CCN(C)S1(=O)=O | COC1CCN(C)S1(=O)=O | true | CCC1CCC(C)C1(C)C | O=S1(=O)CCCN1 | 165.214 | 36.9638 | -0.3758 | 3 | 0 | 21 | 46.61 |
CC1=NC=C(N)C(Cl)=C1O | Cc1ncc(N)c(Cl)c1O | false | CC1CCC(C)C(C)C1C | c1ccncc1 | 158.588 | 40.0612 | 1.33122 | 3 | 2 | 17 | 59.14 |
COS(=O)(=O)NC1CC1N | COS(=O)(=O)NC1CC1N | true | CCC(C)(C)CC1CC1C | C1CC1 | 166.202 | 35.4449 | -1.4332 | 4 | 2 | 20 | 81.42 |
CN1CC(C1)N(O)C(N)=S | CN1CC(N(O)C(N)=S)C1 | false | CC1CC(C(C)C(C)C)C1 | C1CNC1 | 161.23 | 41.6959 | -0.7648 | 3 | 2 | 21 | 52.73 |
CCC#CS(=O)(=O)C(N)=N | CCC#CS(=O)(=O)C(=N)N | false | CCCCC(C)(C)C(C)C | 160.198 | 38.9009 | -0.33443 | 3 | 2 | 18 | 84.01 | |
NC1CCCONS1(=O)=O | NC1CCCONS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)CCCCON1 | 166.202 | 35.2169 | -1.084 | 4 | 2 | 20 | 81.42 |
CC1=CNC2=C1SNC2=O | Cc1c[nH]c2c(=O)[nH]sc12 | false | CC1CCC2C(C)CCC12 | O=c1[nH]sc2cc[nH]c12 | 154.194 | 41.5334 | 1.22612 | 2 | 2 | 16 | 48.65 |
OC1=C2C(=C)COC2=CS1 | C=C1COc2csc(O)c21 | false | CC1CCC2CCC(C)C12 | C=C1COc2cscc21 | 154.19 | 40.5128 | 1.8593 | 3 | 1 | 16 | 29.46 |
CC(=C)C(O)C1=CSC=C1 | C=C(C)C(O)c1ccsc1 | false | CC(C)C(C)C1CCCC1 | c1ccsc1 | 154.234 | 44.0928 | 2.3576 | 2 | 1 | 20 | 20.23 |
CC1(C)CN(N)S(=O)(=O)O1 | CC1(C)CN(N)S(=O)(=O)O1 | true | CC1CC(C)(C)CC1(C)C | O=S1(=O)NCCO1 | 166.202 | 34.9772 | -0.7843 | 4 | 1 | 20 | 72.63 |
CC1(CC2=CSN=C12)C=O | CC1(C=O)Cc2csnc21 | false | CCC1(C)CC2CCCC21 | c1snc2c1CC2 | 153.206 | 39.234 | 1.1558 | 3 | 0 | 17 | 29.96 |
NC1CN=C2N(O)SC=C12 | NC1CN=C2C1=CSN2O | false | CC1CCC2C(C)CCC12 | C1=C2CCN=C2NS1 | 157.198 | 39.5769 | -0.0373 | 5 | 2 | 17 | 61.85 |
CN=C1SC=CN1N(C)C | CN=c1sccn1N(C)C | false | CCC1CCCC1C(C)C | N=c1[nH]ccs1 | 157.242 | 43.861 | 0.2777 | 4 | 0 | 21 | 20.53 |
NC1=C(OC=C)C(Cl)=CS1 | C=COc1c(Cl)csc1N | false | CCCC1C(C)CCC1C | c1ccsc1 | 175.64 | 44.5664 | 2.506 | 3 | 1 | 16 | 35.25 |
CC1COCCS(=O)(=O)N1 | CC1COCCS(=O)(=O)N1 | true | CC1CCCCC(C)(C)C1 | O=S1(=O)CCOCCN1 | 165.214 | 37.2035 | -0.6755 | 3 | 1 | 21 | 55.4 |
CCC1=C(Cl)C(=O)OC=N1 | CCc1ncoc(=O)c1Cl | false | CCC1CCCC(C)C1C | O=c1ccnco1 | 159.572 | 37.161 | 1.2506 | 3 | 0 | 16 | 43.1 |
CC(=O)C1C=CCS1(=O)=O | CC(=O)C1C=CCS1(=O)=O | true | CC(C)C1CCCC1(C)C | O=S1(=O)CC=CC1 | 160.194 | 37.3958 | -0.0714 | 3 | 0 | 18 | 51.21 |
ClC1=CSC(=C1)C#CC#N | N#CC#Cc1cc(Cl)cs1 | false | CCCCC1CCC(C)C1 | c1ccsc1 | 167.62 | 41.82 | 2.27658 | 2 | 0 | 12 | 23.79 |
CC1(CC1)N(C=O)C(N)=S | CC1(N(C=O)C(N)=S)CC1 | false | CCC(C(C)C)C1(C)CC1 | C1CC1 | 158.226 | 42.3274 | 0.2409 | 2 | 1 | 20 | 46.33 |
CC1=NC=C(OCCO)S1 | Cc1ncc(OCCO)s1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 159.21 | 39.4318 | 0.82262 | 4 | 1 | 19 | 42.35 |
C=C1OC2=C(N=CS2)C1=C | C=c1oc2scnc2c1=C | false | CC1CC2CCCC2C1C | C=c1oc2scnc2c1=C | 151.19 | 42.18 | 0.7099 | 3 | 0 | 15 | 26.03 |
CN1SC2=C(OCC2)C1=O | Cn1sc2c(c1=O)OCC2 | false | CC1CC2CCCC2C1C | O=c1[nH]sc2c1OCC2 | 157.194 | 38.759 | 0.3817 | 4 | 0 | 17 | 31.23 |
CC=C1NC(=S)NC1C=C | C=CC1NC(=S)NC1=CC | false | CCC1CC(C)CC1CC | C=C1CNC(=S)N1 | 154.238 | 46.6114 | 0.9225 | 1 | 2 | 20 | 24.06 |
NCC1=COCS(=O)(=O)N1 | NCC1=COCS(=O)(=O)N1 | true | CCC1CCCC(C)(C)C1 | O=S1(=O)COC=CN1 | 164.186 | 35.1449 | -1.3064 | 4 | 2 | 18 | 81.42 |
CC=C1CC=COS1(=O)=O | CC=C1CC=COS1(=O)=O | true | CCC1CCCCC1(C)C | C=C1CC=COS1(=O)=O | 160.194 | 37.5188 | 1.154 | 3 | 0 | 18 | 43.37 |
CC(CO)NC1=CSN=C1 | CC(CO)Nc1cnsc1 | false | CCC(C)CC1CCCC1 | c1cnsc1 | 158.226 | 42.2845 | 0.9358 | 4 | 2 | 20 | 45.15 |
CCC1OC1(C)S(O)(=O)=O | CCC1OC1(C)S(=O)(=O)O | false | CCC1CC1(C)C(C)(C)C | C1CO1 | 166.198 | 35.1176 | 0.3992 | 3 | 1 | 20 | 66.9 |
NC=CS(=O)(=O)NCC#C | C#CCNS(=O)(=O)C=CN | false | CCCCC(C)(C)CCC | 160.198 | 39.0829 | -1.0311 | 3 | 2 | 18 | 72.19 | |
CN1C=C(C=C)C(Cl)=C1N | C=Cc1cn(C)c(N)c1Cl | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 156.616 | 44.9264 | 1.9037 | 2 | 1 | 19 | 30.95 |
CC(C)=COCS(O)(=O)=O | CC(C)=COCS(=O)(=O)O | false | CC(C)CCCC(C)(C)C | 166.198 | 36.9316 | 0.772 | 3 | 1 | 20 | 63.6 | |
CC1=NC=C(S1)C1CC1N | Cc1ncc(C2CC2N)s1 | false | CC1CCC(C2CC2C)C1 | c1ncc(C2CC2)s1 | 154.238 | 42.1844 | 1.26612 | 3 | 1 | 20 | 38.91 |
OCCC(=C)C1=CN=NS1 | C=C(CCO)c1cnns1 | false | CCCC(C)C1CCCC1 | c1csnn1 | 156.21 | 40.6458 | 0.9337 | 4 | 1 | 18 | 46.01 |
CNC1=NC2=C(S1)C=CC2 | CNc1nc2c(s1)C=CC2 | false | CCC1CC2CCCC2C1 | C1=Cc2scnc2C1 | 152.222 | 44.3987 | 1.7541 | 3 | 1 | 18 | 24.92 |
CC1=CN2SC(N)=CC2=N1 | Cc1cn2sc(N)cc2n1 | false | CC1CC2CC(C)CC2C1 | c1cn2sccc2n1 | 153.21 | 42.2184 | 1.28642 | 4 | 1 | 17 | 43.32 |
CC1C=CS(=O)(=O)ON=C1 | CC1C=CS(=O)(=O)ON=C1 | true | CC1CCCC(C)(C)CC1 | O=S1(=O)C=CCC=NO1 | 161.182 | 36.8008 | 0.482 | 4 | 0 | 17 | 55.73 |
C=C1COCOCS1(=O)=O | C=C1COCOCS1(=O)=O | true | CC1CCCCCC1(C)C | C=C1COCOCS1(=O)=O | 164.182 | 34.8308 | -0.1233 | 4 | 0 | 18 | 52.6 |
C=C1COC=CS(=O)(=O)N1 | C=C1COC=CS(=O)(=O)N1 | true | CC1CCCCC(C)(C)C1 | C=C1COC=CS(=O)(=O)N1 | 161.182 | 36.2875 | -0.0791 | 3 | 1 | 17 | 55.4 |
CCCNNS(=O)(=O)NC | CCCNNS(=O)(=O)NC | true | CCCCCC(C)(C)CC | 167.234 | 39.4089 | -1.0452 | 3 | 3 | 23 | 70.23 | |
CON1C(=S)NC(=C)C1=C | C=c1[nH]c(=S)n(OC)c1=C | false | CCC1C(C)CC(C)C1C | C=c1[nH]c(=S)[nH]c1=C | 156.21 | 42.4147 | -0.57531 | 3 | 1 | 18 | 29.95 |
CC1=C(Cl)C(C=CO)=CN1 | Cc1[nH]cc(C=CO)c1Cl | false | CCCC1CCC(C)C1C | c1cc[nH]c1 | 157.6 | 42.2025 | 2.50522 | 1 | 2 | 18 | 36.02 |
CC1CN1NC(=S)NC=C | C=CNC(=S)NN1CC1C | false | CCCC(C)CC1CC1C | C1CN1 | 157.242 | 45.2344 | 0.2131 | 2 | 2 | 21 | 27.07 |
C=CNS(=O)(=O)C=CC#C | C#CC=CS(=O)(=O)NC=C | false | CCCCC(C)(C)CCC | 157.194 | 40.2255 | 0.1962 | 2 | 1 | 17 | 46.17 | |
CC1=C2NSC(=O)C2=CS1 | Cc1scc2c(=O)s[nH]c12 | false | CC1CCC2C(C)CCC12 | O=c1s[nH]c2cscc12 | 171.246 | 45.0597 | 1.95952 | 3 | 1 | 15 | 32.86 |
CN(C)C1=C(C)SNC1=O | Cc1s[nH]c(=O)c1N(C)C | false | CC(C)C1C(C)CCC1C | O=c1ccs[nH]1 | 158.226 | 44.0037 | 0.81082 | 3 | 1 | 20 | 36.1 |
CC(=CN)C(=O)S(N)(=O)=O | CC(=CN)C(=O)S(N)(=O)=O | true | CCC(C)C(C)C(C)(C)C | 164.186 | 36.0586 | -1.336 | 4 | 2 | 18 | 103.25 | |
NC1=CSC(CC=O)=C1Cl | Nc1csc(CC=O)c1Cl | false | CCCC1CCC(C)C1C | c1ccsc1 | 175.64 | 43.5094 | 1.7251 | 3 | 1 | 16 | 43.09 |
CS(=O)(=O)C1=CNC(=N)N1 | CS(=O)(=O)c1c[nH]c(=N)[nH]1 | false | CC1CCC(C(C)(C)C)C1 | N=c1[nH]cc[nH]1 | 161.186 | 34.1079 | -0.77423 | 3 | 3 | 17 | 89.57 |
CC(CO)S(=O)(=O)C(C)=C | C=C(C)S(=O)(=O)C(C)CO | false | CCC(C)C(C)(C)C(C)C | 164.226 | 40.2816 | 0.3156 | 3 | 1 | 22 | 54.37 | |
O=S1(=O)NOC2CC(C2)N1 | O=S1(=O)NOC2CC(C2)N1 | true | CC1(C)CCC2CC(C2)C1 | O=S1(=O)NOC2CC(C2)N1 | 164.186 | 33.0862 | -1.1134 | 3 | 2 | 18 | 67.43 |
CC1=C2NC(=O)C2=C(O)S1 | Cc1sc(O)c2c1NC2=O | false | CC1CC(C)C2C(C)CC12 | O=C1Nc2cscc21 | 155.178 | 38.674 | 1.32782 | 3 | 2 | 15 | 49.33 |
CCC1=C2CCN=C2SN1 | CCC1=C2CCN=C2SN1 | true | CCC1CCC2CCCC12 | C1=C2CCN=C2SN1 | 154.238 | 44.9627 | 1.7041 | 3 | 1 | 20 | 24.39 |
CC(=C)C1=CC(=N)N(N)S1 | C=C(C)c1cc(=N)n(N)s1 | false | CC(C)C1CC(C)C(C)C1 | N=c1ccs[nH]1 | 155.226 | 43.0221 | 0.77597 | 4 | 2 | 19 | 54.8 |
COCOC1=C(C)SC=N1 | COCOc1ncsc1C | false | CCCCC1CCCC1C | c1cscn1 | 159.21 | 39.355 | 1.43422 | 4 | 0 | 19 | 31.35 |
C1C2NC2CC2=NSN=C12 | C1c2nsnc2CC2NC12 | false | C1CC2CC3CC3CC2C1 | C1c2nsnc2CC2NC12 | 153.21 | 38.0287 | -0.0229 | 4 | 1 | 17 | 47.72 |
C=NNC(=S)NOC1CC1 | C=NNC(=S)NOC1CC1 | true | CCCC(C)CCC1CC1 | C1CC1 | 159.214 | 42.5254 | 0.1601 | 3 | 2 | 19 | 45.65 |
CN=C1C=C(CO)SN1C | CN=c1cc(CO)sn1C | false | CCC1CC(C)C(CC)C1 | N=c1ccs[nH]1 | 158.226 | 40.6998 | 0.1094 | 4 | 1 | 20 | 37.52 |
NC1=C(OCC#N)C=CS1 | N#CCOc1ccsc1N | false | CCCCC1CCCC1C | c1ccsc1 | 154.194 | 39.8394 | 1.23268 | 4 | 1 | 16 | 59.04 |
CC#CC1=NSC=C1C=O | CC#Cc1nscc1C=O | false | CCCC1CCCC1CC | c1cnsc1 | 151.19 | 40.0535 | 1.327 | 3 | 0 | 15 | 29.96 |
C=CN1SC(=O)C(C=C)=C1 | C=Cc1cn(C=C)sc1=O | false | CCC1CC(C)C(CC)C1 | O=c1cc[nH]s1 | 153.206 | 45.057 | 1.6533 | 3 | 0 | 17 | 22 |
CCC1COC2=C1C=CS2 | CCC1COc2sccc21 | false | CCC1CCC2CCCC12 | c1cc2c(s1)OCC2 | 154.234 | 42.846 | 2.6341 | 2 | 0 | 20 | 9.23 |
CC#CC1=C(C)C(=O)SN1 | CC#Cc1[nH]sc(=O)c1C | false | CCCC1CCC(C)C1C | O=c1cc[nH]s1 | 153.206 | 42.2287 | 1.11622 | 2 | 1 | 17 | 32.86 |
OS(=O)(=O)C1=CN2CC2C1 | O=S(=O)(O)C1=CN2CC2C1 | false | CC(C)(C)C1CC2CC2C1 | C1=CN2CC2C1 | 161.182 | 34.7426 | -0.1965 | 3 | 1 | 17 | 57.38 |
CC=C1C=CCNS1(=O)=O | CC=C1C=CCNS1(=O)=O | true | CCC1CCCCC1(C)C | C=C1C=CCNS1(=O)=O | 159.21 | 39.8195 | 0.3794 | 2 | 1 | 19 | 46.17 |
NC1=NC(CON=C)=CS1 | C=NOCc1csc(N)n1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 157.198 | 40.8644 | 0.8575 | 5 | 1 | 17 | 60.5 |
CC1=C(Cl)C(CO)=C(O)N1 | Cc1[nH]c(O)c(CO)c1Cl | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 161.588 | 38.1273 | 1.17442 | 2 | 3 | 18 | 56.25 |
CC(C)C(C)C1=NSC=C1 | CC(C)C(C)c1ccsn1 | false | CC(C)C(C)C1CCCC1 | c1cnsc1 | 155.266 | 45.367 | 2.9026 | 2 | 0 | 23 | 12.89 |
CC1=NSC(N2CC2)=C1C | Cc1nsc(N2CC2)c1C | false | CC1CCC(C2CC2)C1C | c1cc(N2CC2)sn1 | 154.238 | 43.801 | 1.57994 | 3 | 0 | 20 | 15.9 |
CC(=O)NC1=C(C)SN=N1 | CC(=O)Nc1nnsc1C | false | CC(C)CC1CCCC1C | c1csnn1 | 157.198 | 38.9497 | 0.80492 | 4 | 1 | 17 | 54.88 |
COC(=C)S(=O)(=O)C(C)C | C=C(OC)S(=O)(=O)C(C)C | false | CCC(C)C(C)(C)C(C)C | 164.226 | 40.2048 | 0.9272 | 3 | 0 | 22 | 43.37 | |
C1C2CC3=C(OC12)N=CS3 | c1nc2c(s1)CC1CC1O2 | false | C1CC2CC3CC3CC2C1 | c1nc2c(s1)CC1CC1O2 | 153.206 | 38.341 | 1.4665 | 3 | 0 | 17 | 22.12 |
CC1=C2NSC(=N)N2C=C1 | Cc1ccn2c(=N)s[nH]c12 | false | CC1CCC2C(C)CCC12 | N=c1s[nH]c2cccn12 | 153.21 | 40.2164 | 1.11679 | 3 | 2 | 17 | 44.05 |
COC12CC1NC(=S)NC2 | COC12CNC(=S)NC1C2 | false | CCC12CCC(C)CC1C2 | S=C1NCC2CC2N1 | 158.226 | 41.8814 | -0.3784 | 2 | 2 | 20 | 33.29 |
C=C1OC2=C(N=NS2)N=C1 | C=C1C=Nc2nnsc2O1 | false | CC1CCC2CCCC2C1 | C=C1C=Nc2nnsc2O1 | 153.166 | 37.829 | 1.1465 | 5 | 0 | 13 | 47.37 |
O=S1(=O)CCC(NC1)C#C | C#CC1CCS(=O)(=O)CN1 | false | CCC1CCC(C)(C)CC1 | O=S1(=O)CCCNC1 | 159.21 | 39.0275 | -0.6462 | 3 | 1 | 19 | 46.17 |
CC1COC2=C1C=C(C)S2 | Cc1cc2c(s1)OCC2C | false | CC1CC2CCC(C)C2C1 | c1cc2c(s1)OCC2 | 154.234 | 42.966 | 2.55242 | 2 | 0 | 20 | 9.23 |
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