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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CNN=C1SNC(C=C)=C1 | C=Cc1cc(=NNC)s[nH]1 | false | CCCC1CCC(CC)C1 | N=c1cc[nH]s1 | 155.226 | 43.3834 | 0.7543 | 3 | 2 | 19 | 40.18 |
C=CC1NN=CCS1(=O)=O | C=CC1NN=CCS1(=O)=O | true | CCC1CCCCC1(C)C | O=S1(=O)CC=NNC1 | 160.198 | 39.3995 | -0.4977 | 4 | 1 | 18 | 58.53 |
CC(CN)C1=NSC(=O)N1 | CC(CN)c1nsc(=O)[nH]1 | false | CCC(C)C1CCC(C)C1 | O=c1[nH]cns1 | 159.214 | 40.2041 | -0.1064 | 4 | 2 | 19 | 71.77 |
CC1=CSN=C1C(N)CN | Cc1csnc1C(N)CN | false | CCC(C)C1CCCC1C | c1cnsc1 | 157.242 | 42.8338 | 0.41002 | 4 | 2 | 21 | 64.93 |
CCS(=O)(=O)CNCC#C | C#CCNCS(=O)(=O)CC | false | CCCCCC(C)(C)CC | 161.226 | 41.1635 | -0.3986 | 3 | 1 | 21 | 46.17 | |
NCCC1CC1NC(N)=S | NCCC1CC1NC(N)=S | true | CCCC1CC1CC(C)C | C1CC1 | 159.258 | 45.4875 | -0.4431 | 2 | 3 | 23 | 64.07 |
CC(C)(C)N1SC(=O)C=N1 | CC(C)(C)n1ncc(=O)s1 | false | CC1CCC(C(C)(C)C)C1 | O=c1cn[nH]s1 | 158.226 | 41.37 | 1.0598 | 4 | 0 | 20 | 34.89 |
O=S1(=O)C2CC(O2)C1C#C | C#CC1C2CC(O2)S1(=O)=O | false | CCC1C2CC(C2)C1(C)C | O=S1(=O)CC2CC1O2 | 158.178 | 34.8188 | -0.4684 | 3 | 0 | 16 | 43.37 |
O=S1(=O)NOC2CC12C#C | C#CC12CC1ONS2(=O)=O | false | CCC12CC1CCC2(C)C | O=S1(=O)NOC2CC21 | 159.166 | 33.1095 | -1.0047 | 3 | 1 | 15 | 55.4 |
CC1=CN=C2N1SC=C2Cl | Cc1cnc2c(Cl)csn12 | false | CC1CCC2C(C)CCC12 | c1cn2sccc2n1 | 172.64 | 42.816 | 2.35762 | 3 | 0 | 15 | 17.3 |
C=CCS(=O)(=O)NCC#C | C#CCNS(=O)(=O)CC=C | false | CCCCC(C)(C)CCC | 159.21 | 40.8195 | -0.275 | 2 | 1 | 19 | 46.17 | |
CCC1=C(Cl)C(N)=C(O)N1 | CCc1[nH]c(O)c(N)c1Cl | false | CCC1CC(C)C(C)C1C | c1cc[nH]c1 | 160.604 | 41.2579 | 1.5183 | 2 | 3 | 19 | 62.04 |
OCC1=C(Cl)C=NN1C=C | C=Cn1ncc(Cl)c1CO | false | CCC1CCC(C)C1CC | c1cn[nH]c1 | 158.588 | 39.5468 | 1.1293 | 3 | 1 | 17 | 38.05 |
CCN1N=C(NC)SC1=O | CCn1nc(NC)sc1=O | false | CCC1CC(C)C(CC)C1 | O=c1[nH]ncs1 | 159.214 | 41.5947 | 0.3664 | 5 | 1 | 19 | 46.92 |
COC1CN=C(N)S1(=O)=O | COC1CN=C(N)S1(=O)=O | true | CCC1CCC(C)C1(C)C | O=S1(=O)C=NCC1 | 164.186 | 36.2062 | -1.298 | 5 | 1 | 18 | 81.75 |
CC1NC1C1=NNC(=O)S1 | CC1NC1c1n[nH]c(=O)s1 | false | CC1CCC(C2CC2C)C1 | O=c1[nH]nc(C2CN2)s1 | 157.198 | 38.0734 | -0.1358 | 4 | 2 | 17 | 67.69 |
CC1NS(=O)(=O)ON=C1C | CC1=NOS(=O)(=O)NC1C | false | CC1CCC(C)(C)CC1C | O=S1(=O)NCC=NO1 | 164.186 | 35.7115 | -0.3846 | 4 | 1 | 18 | 67.76 |
C=CC1C(=N)NCS1(=O)=O | C=CC1C(=N)NCS1(=O)=O | true | CCC1C(C)CCC1(C)C | N=C1CS(=O)(=O)CN1 | 160.198 | 38.6342 | -0.50623 | 3 | 2 | 18 | 70.02 |
CNN=CS(=O)(=O)C#CC | CC#CS(=O)(=O)C=NNC | false | CCCCC(C)(C)CCC | 160.198 | 39.9215 | -0.4553 | 4 | 1 | 18 | 58.53 | |
C1C=NN=C1C1=CC=NS1 | C1=NN=C(c2ccns2)C1 | false | C1CCC(C2CCCC2)C1 | C1=NN=C(c2ccns2)C1 | 151.194 | 41.76 | 1.3217 | 4 | 0 | 15 | 37.61 |
CN1CC2=C(SC=C2)N=C1 | CN1C=Nc2sccc2C1 | false | CC1CCC2CCCC2C1 | C1=Nc2sccc2CN1 | 152.222 | 43.938 | 1.8533 | 3 | 0 | 18 | 15.6 |
CNN1N(C)C=C(Cl)C1=O | CNn1c(=O)c(Cl)cn1C | false | CCC1C(C)CC(C)C1C | O=c1cc[nH][nH]1 | 161.592 | 39.9677 | 0.0135 | 4 | 1 | 18 | 38.96 |
CC(=C)NS(=O)(=O)N1CC1 | C=C(C)NS(=O)(=O)N1CC1 | false | CC(C)CC(C)(C)C1CC1 | C1CN1 | 162.214 | 38.4425 | -0.33 | 2 | 1 | 20 | 49.18 |
CC1N(NC(N)=S)C1(C)C | CC1N(NC(N)=S)C1(C)C | true | CC(C)CC1C(C)C1(C)C | C1CN1 | 159.258 | 45.3011 | 0.2173 | 2 | 2 | 23 | 41.06 |
CCC1(O)C=CNS1(=O)=O | CCC1(O)C=CNS1(=O)=O | true | CCC1(C)CCCC1(C)C | O=S1(=O)CC=CN1 | 163.198 | 36.4363 | -0.4683 | 3 | 2 | 19 | 66.4 |
CC=C1COC2=CSN=C12 | CC=C1COc2csnc21 | false | CCC1CCC2CCCC12 | C=C1COc2csnc21 | 153.206 | 41.26 | 1.9388 | 3 | 0 | 17 | 22.12 |
CC1CNN(C)S(=O)(=O)O1 | CC1CNN(C)S(=O)(=O)O1 | true | CC1CCC(C)C(C)(C)C1 | O=S1(=O)NNCCO1 | 166.202 | 35.2325 | -0.9137 | 4 | 1 | 20 | 58.64 |
CC1(C)CC1NS(C)(=O)=O | CC1(C)CC1NS(C)(=O)=O | true | CC(C)(C)CC1CC1(C)C | C1CC1 | 163.242 | 40.1655 | 0.3341 | 2 | 1 | 23 | 46.17 |
OCCOC1=CC(Cl)=CN1 | OCCOc1cc(Cl)c[nH]1 | false | CCCCC1CCC(C)C1 | c1cc[nH]c1 | 161.588 | 38.3835 | 1.0392 | 2 | 2 | 18 | 45.25 |
NCC1=C(SC=C1)C(O)=O | NCc1ccsc1C(=O)O | false | CCC1CCCC1C(C)C | c1ccsc1 | 157.194 | 39.1697 | 0.905 | 3 | 2 | 17 | 63.32 |
CN1SC=C(NC=N)C1=O | Cn1scc(NC=N)c1=O | false | CCCC1CCC(C)C1C | O=c1ccs[nH]1 | 157.198 | 41.9664 | 0.46577 | 4 | 2 | 17 | 57.88 |
O=CCC=CC1=NN=NS1 | O=CCC=Cc1nnns1 | false | CCCCCC1CCCC1 | c1nnns1 | 155.182 | 37.419 | 0.5353 | 5 | 0 | 15 | 55.74 |
S=C1NCCC(CC#N)N1 | N#CCC1CCNC(=S)N1 | false | CCCC1CCCC(C)C1 | S=C1NCCCN1 | 155.226 | 42.3714 | 0.13648 | 2 | 2 | 19 | 47.85 |
OCC1=NSC(=N1)[N+]([O-])=O | O=[N+]([O-])c1nc(CO)ns1 | false | CCC1CCC(C(C)C)C1 | c1ncsn1 | 161.142 | 32.4862 | -0.0614 | 6 | 1 | 13 | 89.15 |
N#CC1=NC2=C(O1)SC=C2 | N#Cc1nc2ccsc2o1 | false | CCC1CC2CCCC2C1 | c1nc2ccsc2o1 | 150.162 | 36.601 | 1.76098 | 4 | 0 | 12 | 49.82 |
CCC(C(C)O)S(N)(=O)=O | CCC(C(C)O)S(N)(=O)=O | true | CCC(C(C)C)C(C)(C)C | 167.23 | 38.867 | -0.5657 | 3 | 2 | 23 | 80.39 | |
ON1C=CC(Cl)=C1C1CO1 | On1ccc(Cl)c1C1CO1 | false | CC1CCC(C)C1C1CC1 | c1c[nH]c(C2CO2)c1 | 159.572 | 35.3195 | 1.4501 | 3 | 1 | 16 | 37.69 |
O=S1(=O)CC2NC2C11CO1 | O=S1(=O)CC2NC2C12CO2 | false | CC1(C)CC2CC2C12CC2 | O=S1(=O)CC2NC2C12CO2 | 161.182 | 33.1815 | -1.5183 | 4 | 1 | 17 | 68.61 |
N#CC1OCC2=NSC=C12 | N#CC1OCc2nscc21 | false | CCC1CCC2CCCC12 | c1snc2c1COC2 | 152.178 | 35.257 | 1.23798 | 4 | 0 | 14 | 45.91 |
CC1=C(N)C2=CSN=C2N1 | Cc1[nH]c2nscc2c1N | false | CC1CC2CCCC2C1C | c1cc2csnc2[nH]1 | 153.21 | 43.1201 | 1.51502 | 3 | 2 | 17 | 54.7 |
COCS(=O)(=O)NC=NC | CN=CNS(=O)(=O)COC | false | CCCCC(C)(C)CCC | 166.202 | 38.3475 | -0.8322 | 4 | 1 | 20 | 67.76 | |
CCCCNC(=S)N1CC1 | CCCCNC(=S)N1CC1 | true | CCCCCC(C)C1CC1 | C1CN1 | 158.27 | 47.0817 | 0.9766 | 1 | 1 | 24 | 15.04 |
CN1NC(CN)=C(Cl)C1=O | Cn1[nH]c(CN)c(Cl)c1=O | false | CCC1CC(C)C(C)C1C | O=c1cc[nH][nH]1 | 161.592 | 38.9351 | -0.1745 | 3 | 2 | 18 | 63.81 |
CN1CC1C=CS(O)(=O)=O | CN1CC1C=CS(=O)(=O)O | false | CC1CC1CCC(C)(C)C | C1CN1 | 163.198 | 37.1066 | -0.2981 | 3 | 1 | 19 | 57.38 |
COC1=C(Cl)C(CO)=CN1 | COc1[nH]cc(CO)c1Cl | false | CCC1CCC(CC)C1C | c1cc[nH]c1 | 161.588 | 38.2775 | 1.169 | 2 | 2 | 18 | 45.25 |
CC(O)C1=C(Cl)C=NN1N | CC(O)c1c(Cl)cnn1N | false | CC(C)C1C(C)CCC1C | c1cn[nH]c1 | 161.592 | 38.0212 | 0.3036 | 4 | 2 | 18 | 64.07 |
CC(CO)C1=CC(N)=NS1 | CC(CO)c1cc(N)ns1 | false | CCC(C)C1CCC(C)C1 | c1cnsc1 | 158.226 | 42.0272 | 0.8211 | 4 | 2 | 20 | 59.14 |
NC1=CSC(COC=C)=N1 | C=COCc1nc(N)cs1 | false | CCCCC1CCC(C)C1 | c1cscn1 | 156.21 | 41.5124 | 1.3854 | 4 | 1 | 18 | 48.14 |
CC=CS(=O)(=O)CC(C)O | CC=CS(=O)(=O)CC(C)O | true | CCCC(C)(C)CC(C)C | 164.226 | 40.2816 | 0.3156 | 3 | 1 | 22 | 54.37 | |
ON=CC1=CC=C(S1)C#C | C#Cc1ccc(C=NO)s1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 151.19 | 41.6345 | 1.5375 | 3 | 1 | 15 | 32.59 |
CC1NC1CS(=O)(=O)C=C | C=CS(=O)(=O)CC1NC1C | false | CCC(C)(C)CC1CC1C | C1CN1 | 161.226 | 40.3695 | -0.095 | 3 | 1 | 21 | 56.08 |
O=C1CCNC(=S)NC=C1 | O=C1C=CNC(=S)NCC1 | false | CC1CCCC(C)CCC1 | O=C1C=CNC(=S)NCC1 | 156.21 | 42.5004 | -0.063 | 2 | 2 | 18 | 41.13 |
ON1C=C2NS(=O)(=O)C2=C1 | O=S1(=O)Nc2cn(O)cc21 | false | CC1CC2CC(C)(C)C2C1 | O=S1(=O)Nc2c[nH]cc21 | 160.154 | 32.425 | -0.1604 | 4 | 2 | 14 | 71.33 |
CC1(CCNC(N)=S)CC1 | CC1(CCNC(N)=S)CC1 | true | CC(C)CCCC1(C)CC1 | C1CC1 | 158.27 | 46.7461 | 1.0098 | 1 | 2 | 24 | 38.05 |
C1CC1C1NC2=CSN=C12 | c1snc2c1NC2C1CC1 | false | C1CC2CC(C3CC3)C2C1 | c1snc2c1NC2C1CC1 | 152.222 | 41.2017 | 2.0197 | 3 | 1 | 18 | 24.92 |
CC(NC1=CSN=N1)C#N | CC(C#N)Nc1csnn1 | false | CCC(C)CC1CCCC1 | c1csnn1 | 154.198 | 38.6067 | 0.86208 | 5 | 1 | 16 | 61.6 |
O=S1(=O)CC2(CN2)C2OC12 | O=S1(=O)CC2(CN2)C2OC21 | false | CC1(C)CC2(CC2)C2CC21 | O=S1(=O)CC2(CN2)C2OC21 | 161.182 | 33.1815 | -1.5183 | 4 | 1 | 17 | 68.61 |
CC1C(NC(=S)N1C)C=O | CC1C(C=O)NC(=S)N1C | false | CCC1CC(C)C(C)C1C | S=C1NCCN1 | 158.226 | 42.8107 | -0.2377 | 2 | 1 | 20 | 32.34 |
ON=C1N=NC=CC=C1Cl | ON=c1nncccc1Cl | false | CCC1CCCCCC1C | N=c1ccccnn1 | 157.56 | 34.3915 | 0.4199 | 4 | 1 | 14 | 58.37 |
CC(=O)CNC1=NC=NS1 | CC(=O)CNc1ncns1 | false | CC(C)CCC1CCCC1 | c1ncsn1 | 157.198 | 39.0797 | 0.539 | 5 | 1 | 17 | 54.88 |
O=CC(=O)S(=O)(=O)C1CC1 | O=CC(=O)S(=O)(=O)C1CC1 | true | CCC(C)C(C)(C)C1CC1 | C1CC1 | 162.166 | 33.0128 | -0.7109 | 4 | 0 | 16 | 68.28 |
CC1(C)C2NS(=O)(=O)NC12 | CC1(C)C2NS(=O)(=O)NC21 | false | CC1(C)CC2C(C1)C2(C)C | O=S1(=O)NC2CC2N1 | 162.214 | 36.5482 | -0.799 | 2 | 2 | 20 | 58.2 |
NC1=CC(=O)N(CC#C)S1 | C#CCn1sc(N)cc1=O | false | CCCC1CC(C)CC1C | O=c1ccs[nH]1 | 154.194 | 41.8244 | 0.1252 | 4 | 1 | 16 | 48.02 |
O=S1(=O)NC2(CC2)C2OC12 | O=S1(=O)NC2(CC2)C2OC21 | false | CC1(C)CC2(CC2)C2CC21 | O=S1(=O)NC2(CC2)C2OC21 | 161.182 | 32.6815 | -0.8231 | 3 | 1 | 17 | 58.7 |
C=C(CC=O)C1=CSN=C1 | C=C(CC=O)c1cnsc1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 153.206 | 41.829 | 1.7453 | 3 | 0 | 17 | 29.96 |
COCC1CN1C(=S)NN | COCC1CN1C(=S)NN | true | CCCC1CC1C(C)CC | C1CN1 | 161.23 | 42.2911 | -0.9348 | 3 | 2 | 21 | 50.29 |
NCC1CS(=O)(=O)ON=C1 | NCC1C=NOS(=O)(=O)C1 | false | CCC1CCCC(C)(C)C1 | O=S1(=O)CCC=NO1 | 164.186 | 35.9082 | -1.0929 | 5 | 1 | 18 | 81.75 |
O=CCNC(=S)NC1CC1 | O=CCNC(=S)NC1CC1 | true | CCCCC(C)CC1CC1 | C1CC1 | 158.226 | 42.8224 | -0.1882 | 2 | 2 | 20 | 41.13 |
CC1NC(=S)N(C=C)C1=C | C=CN1C(=C)C(C)NC1=S | false | CCC1C(C)CC(C)C1C | C=C1CNC(=S)N1 | 154.238 | 46.3717 | 1.2222 | 1 | 1 | 20 | 15.27 |
NCC1=CC(Cl)=C2CCN12 | NCc1cc(Cl)c2n1CC2 | false | CCC1CC(C)C2CCC12 | c1cc2n(c1)CC2 | 156.616 | 41.0374 | 1.1563 | 2 | 1 | 19 | 30.95 |
NCC1=CSC2=C1SC=C2 | NCc1csc2ccsc12 | false | CCC1CCC2CCCC12 | c1cc2sccc2s1 | 169.274 | 47.5934 | 2.4215 | 3 | 1 | 17 | 26.02 |
CCN(C)C1=NSNC1=O | CCN(C)c1ns[nH]c1=O | false | CCC(C)C1CCCC1C | O=c1cns[nH]1 | 159.214 | 41.6787 | 0.2875 | 4 | 1 | 19 | 48.99 |
CCC1OS(=O)(=O)C=C1C | CCC1OS(=O)(=O)C=C1C | true | CCC1CC(C)(C)CC1C | O=S1(=O)C=CCO1 | 162.21 | 37.8408 | 1.0288 | 3 | 0 | 20 | 43.37 |
NC1=C(Cl)C(C#N)=C(N)N1 | N#Cc1c(N)[nH]c(N)c1Cl | false | CCC1C(C)CC(C)C1C | c1cc[nH]c1 | 156.576 | 39.3425 | 0.70418 | 3 | 3 | 15 | 91.62 |
ClC1=COC(C=C)=C1C=C | C=Cc1occ(Cl)c1C=C | false | CCC1CCC(C)C1CC | c1ccoc1 | 154.596 | 43.9 | 3.219 | 1 | 0 | 17 | 13.14 |
CC1OC1(C)S(=O)(=O)CO | CC1OC1(C)S(=O)(=O)CO | true | CCC(C)(C)C1(C)CC1C | C1CO1 | 166.198 | 34.9576 | -0.5141 | 4 | 1 | 20 | 66.9 |
O=S1(=O)CC2NCC2NN1 | O=S1(=O)CC2NCC2NN1 | true | CC1(C)CCC2CCC2C1 | O=S1(=O)CC2NCC2NN1 | 163.202 | 35.6369 | -2.2356 | 4 | 3 | 19 | 70.23 |
O=S1(=O)NCC(=NO1)C#C | C#CC1=NOS(=O)(=O)NC1 | false | CCC1CCC(C)(C)CC1 | O=S1(=O)NCC=NO1 | 160.154 | 34.2755 | -1.1598 | 4 | 1 | 14 | 67.76 |
NC1=NSC(C2CC2)=C1O | Nc1nsc(C2CC2)c1O | false | CC1CCC(C2CC2)C1C | c1cc(C2CC2)sn1 | 156.21 | 40.1662 | 1.3083 | 4 | 2 | 18 | 59.14 |
CNC1=C(SNC1=O)C#C | C#Cc1s[nH]c(=O)c1NC | false | CCC1CCC(C)C1CC | O=c1ccs[nH]1 | 154.194 | 42.4214 | 0.4594 | 3 | 2 | 16 | 44.89 |
CC1=C(Cl)C=C(CC#N)S1 | Cc1sc(CC#N)cc1Cl | false | CCCC1CC(C)C(C)C1 | c1ccsc1 | 171.652 | 43.383 | 2.776 | 2 | 0 | 16 | 23.79 |
C=C1C(=N)NS(=O)(=O)C1=C | C=C1C(=C)S(=O)(=O)NC1=N | false | CC1CC(C)(C)C(C)C1C | C=C1C(=C)S(=O)(=O)NC1=N | 158.182 | 38.0622 | -0.03343 | 3 | 2 | 16 | 70.02 |
CC1C(O)C2CNC(=S)N12 | CC1C(O)C2CNC(=S)N12 | true | CC1CCC2C(C)C(C)C12 | S=C1NCC2CCN12 | 158.226 | 41.6965 | -0.6919 | 2 | 2 | 20 | 35.5 |
CNC(C)C(=C)S(N)(=O)=O | C=C(C(C)NC)S(N)(=O)=O | false | CCC(C)C(C)C(C)(C)C | 164.23 | 40.7689 | -0.6035 | 3 | 2 | 22 | 72.19 | |
CCNC(=S)N(CC)C=O | CCNC(=S)N(C=O)CC | false | CCCC(C)C(CC)CC | 160.242 | 44.7187 | 0.3591 | 2 | 1 | 22 | 32.34 | |
CC(CO)=CS(=O)(=O)C#C | C#CS(=O)(=O)C=C(C)CO | false | CCC(C)CC(C)(C)CC | 160.194 | 38.5956 | -0.112 | 3 | 1 | 18 | 54.37 | |
C=NN1SC(=CC1=N)C#N | C=Nn1sc(C#N)cc1=N | false | CCC1CC(C)C(CC)C1 | N=c1ccs[nH]1 | 152.182 | 37.8257 | 0.36445 | 5 | 1 | 14 | 64.93 |
CC(=C)C1CNC(=S)NO1 | C=C(C)C1CNC(=S)NO1 | false | CC1CCC(C(C)C)CC1 | S=C1NCCON1 | 158.226 | 43.4234 | 0.3404 | 2 | 2 | 20 | 33.29 |
CC1=CN=C2C=C(O)SN12 | Cc1cnc2cc(O)sn12 | false | CC1CC2CCC(C)C2C1 | c1cn2sccc2n1 | 154.194 | 39.4708 | 1.40982 | 4 | 1 | 16 | 37.53 |
NC1=CSC(=C1)N1CCC1 | Nc1csc(N2CCC2)c1 | false | CC1CCC(C2CCC2)C1 | c1csc(N2CCC2)c1 | 154.238 | 45.5614 | 1.5404 | 3 | 1 | 20 | 29.26 |
C#CC1=CSC2=C1C=NS2 | C#Cc1csc2sncc12 | false | CCC1CCC2CCCC12 | c1cc2cnsc2s1 | 165.242 | 45.432 | 2.3391 | 3 | 0 | 13 | 12.89 |
NN1C=C2C=C(O)SC2=N1 | Nn1cc2cc(O)sc2n1 | false | CC1CC2CC(C)CC2C1 | c1cc2c[nH]nc2s1 | 155.182 | 39.4252 | 0.5172 | 5 | 2 | 15 | 64.07 |
COC=CN(N)S(C)(=O)=O | COC=CN(N)S(C)(=O)=O | true | CCCCC(C)C(C)(C)C | 166.202 | 37.0192 | -0.7607 | 4 | 1 | 20 | 72.63 | |
COC1C(C)C2=CSN=C12 | COC1c2nscc2C1C | false | CCC1C(C)C2CCCC12 | c1snc2c1CC2 | 155.222 | 40.279 | 1.9477 | 3 | 0 | 19 | 22.12 |
CNC1=CC(C#N)=C(C)S1 | CNc1cc(C#N)c(C)s1 | false | CCC1CC(C)C(CC)C1 | c1ccsc1 | 152.222 | 43.3177 | 1.9699 | 3 | 1 | 18 | 35.82 |
CNC1=CC2=C(N1)N=CS2 | CNc1cc2scnc2[nH]1 | false | CCC1CC2CCCC2C1 | c1cc2scnc2[nH]1 | 153.21 | 43.5174 | 1.6661 | 3 | 2 | 17 | 40.71 |
CCC1NC1(C)S(N)(=O)=O | CCC1NC1(C)S(N)(=O)=O | true | CCC1CC1(C)C(C)(C)C | C1CN1 | 164.23 | 38.7269 | -0.6271 | 3 | 2 | 22 | 82.1 |
CN(C)S(=O)(=O)CON=C | C=NOCS(=O)(=O)N(C)C | false | CCCCC(C)(C)C(C)C | 166.202 | 38.1078 | -0.5325 | 4 | 0 | 20 | 58.97 | |
NC1=CSC(=C1)C(O)CO | Nc1csc(C(O)CO)c1 | false | CCC(C)C1CCC(C)C1 | c1ccsc1 | 159.21 | 40.777 | 0.356 | 4 | 3 | 19 | 66.48 |
CN1SN(C=C)C(=N)C1=O | C=Cn1sn(C)c(=O)c1=N | false | CCC1CC(C)C(C)C1C | N=c1[nH]s[nH]c1=O | 157.198 | 39.7917 | -0.17173 | 5 | 1 | 17 | 50.78 |
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