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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCC1=NS(=O)(=O)C(C)=N1 | CCC1=NS(=O)(=O)C(C)=N1 | true | CCC1CC(C)C(C)(C)C1 | O=S1(=O)C=NC=N1 | 160.198 | 39.7548 | 0.5567 | 3 | 0 | 18 | 58.86 |
CN1C=NOCCS1(=O)=O | CN1C=NOCCS1(=O)=O | true | CC1CCCCCC1(C)C | O=S1(=O)CCON=CN1 | 164.186 | 35.9938 | -0.7785 | 4 | 0 | 18 | 58.97 |
CN(O)C(=S)N1CC(N)C1 | CN(O)C(=S)N1CC(N)C1 | true | CC1CC(C(C)C(C)C)C1 | C1CNC1 | 161.23 | 41.6959 | -0.7648 | 3 | 2 | 21 | 52.73 |
CCCN=C1ONC=C1Cl | CCCN=c1o[nH]cc1Cl | false | CCCCC1CCCC1C | N=c1cc[nH]o1 | 160.604 | 38.7897 | 1.5718 | 2 | 1 | 19 | 41.29 |
CC(C)C#CC1=NN=CS1 | CC(C)C#Cc1nncs1 | false | CC(C)CCC1CCCC1 | c1nncs1 | 152.222 | 41.625 | 1.5456 | 3 | 0 | 18 | 25.78 |
CCC1=NC(C=C)=C(O)S1 | C=Cc1nc(CC)sc1O | false | CCC1CC(C)C(CC)C1 | c1cscn1 | 155.222 | 43.2478 | 2.0541 | 3 | 1 | 19 | 33.12 |
C=CNC(=N)C1=CSN=C1 | C=CNC(=N)c1cnsc1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 153.21 | 42.2754 | 1.20157 | 3 | 2 | 17 | 48.77 |
CCON1SC=C(N)C1=N | CCOn1scc(N)c1=N | false | CCCC1CCC(C)C1C | N=c1ccs[nH]1 | 159.214 | 39.6971 | 0.05977 | 5 | 2 | 19 | 64.03 |
CC1=CSC(C#N)=C1C=O | Cc1csc(C#N)c1C=O | false | CCC1CCC(C)C1CC | c1ccsc1 | 151.19 | 39.1585 | 1.7407 | 3 | 0 | 15 | 40.86 |
OC1CC1C1=NSC(O)=C1 | Oc1cc(C2CC2O)ns1 | false | CC1CCC(C2CC2C)C1 | c1cc(C2CC2)ns1 | 157.194 | 37.1436 | 0.6969 | 4 | 2 | 17 | 53.35 |
COCCNC1=NC=CS1 | COCCNc1nccs1 | false | CCCCCC1CCCC1 | c1cscn1 | 158.226 | 42.4797 | 1.2014 | 4 | 1 | 20 | 34.15 |
CN1C(C=C)C1S(N)(=O)=O | C=CC1C(S(N)(=O)=O)N1C | false | CCC1C(C)C1C(C)(C)C | C1CN1 | 162.214 | 38.6432 | -0.899 | 3 | 1 | 20 | 63.17 |
ClC1=COC2=C1C(=C)CN2 | C=C1CNc2occ(Cl)c21 | false | CC1CCC2CCC(C)C12 | C=C1CNc2occc21 | 155.584 | 41.2417 | 2.3717 | 2 | 1 | 16 | 25.17 |
CNC(=S)N(C)C=CC#C | C#CC=CN(C)C(=S)NC | false | CCCCC(C)C(C)CC | 154.238 | 47.3937 | 0.5694 | 1 | 1 | 20 | 15.27 | |
CC(C)OC1=C(Cl)C=CO1 | CC(C)Oc1occc1Cl | false | CC(C)CC1CCCC1C | c1ccoc1 | 160.6 | 39.482 | 2.7202 | 2 | 0 | 19 | 22.37 |
CN(C=N)C1=C(O)SC=N1 | CN(C=N)c1ncsc1O | false | CCC(C)C1CCCC1C | c1cscn1 | 157.198 | 40.9655 | 0.89197 | 4 | 2 | 17 | 60.21 |
N1C=CC=C1C1=NSC=N1 | c1c[nH]c(-c2ncsn2)c1 | false | C1CCC(C2CCCC2)C1 | c1c[nH]c(-c2ncsn2)c1 | 151.194 | 39.6957 | 1.5332 | 3 | 1 | 15 | 41.57 |
OC1=CSC2=C1ONC=C2 | Oc1csc2c1ONC=C2 | false | CC1CCC2CCCCC12 | C1=Cc2sccc2ON1 | 155.178 | 38.7815 | 1.3214 | 4 | 2 | 15 | 41.49 |
NCCC1=C(N)C=C(O)S1 | NCCc1sc(O)cc1N | false | CCCC1CC(C)CC1C | c1ccsc1 | 158.226 | 43.1546 | 0.5371 | 4 | 3 | 20 | 72.27 |
CCNC1=C(CO)C=CS1 | CCNc1sccc1CO | false | CCCC1CCCC1CC | c1ccsc1 | 157.238 | 44.4055 | 1.6722 | 3 | 2 | 21 | 32.26 |
CC1=C(Cl)C=CC(O)=C1O | Cc1c(Cl)ccc(O)c1O | false | CC1CCC(C)C(C)C1C | c1ccccc1 | 158.584 | 39.5186 | 2.05962 | 2 | 2 | 17 | 40.46 |
CCCCC1=C(C)SC=N1 | CCCCc1ncsc1C | false | CCCCC1CCCC1C | c1cscn1 | 155.266 | 45.463 | 2.79412 | 2 | 0 | 23 | 12.89 |
CC(C=O)C1=CSN=C1N | CC(C=O)c1csnc1N | false | CCC(C)C1CCCC1C | c1cnsc1 | 156.21 | 41.0054 | 1.0277 | 4 | 1 | 18 | 55.98 |
CC(C)NC1=C(O)N=NS1 | CC(C)Nc1snnc1O | false | CC(C)CC1CCCC1C | c1csnn1 | 159.214 | 40.3325 | 1.064 | 5 | 2 | 19 | 58.04 |
CCN(CCOC)C(N)=S | CCN(CCOC)C(N)=S | true | CCCCC(CC)C(C)C | 162.258 | 45.9084 | 0.1983 | 2 | 1 | 24 | 38.49 | |
CCOCS(=O)(=O)CC=O | CCOCS(=O)(=O)CC=O | true | CCCCC(C)(C)CCC | 166.198 | 36.3438 | -0.4059 | 4 | 0 | 20 | 60.44 | |
O=C1NC(=S)N2N=CCC12 | O=C1NC(=S)N2N=CCC12 | true | CC1CC(C)C2CCCC12 | O=C1NC(=S)N2N=CCC12 | 155.182 | 39.4767 | -0.5388 | 3 | 1 | 15 | 44.7 |
N=CN(C=O)C1=CN=CS1 | N=CN(C=O)c1cncs1 | false | CCC(CC)C1CCCC1 | c1cscn1 | 155.182 | 39.4407 | 0.71297 | 4 | 1 | 15 | 57.05 |
OCC1CC2NC2S1(=O)=O | O=S1(=O)C(CO)CC2NC21 | false | CCC1CC2CC2C1(C)C | O=S1(=O)CCC2NC21 | 163.198 | 35.1223 | -1.5363 | 4 | 2 | 19 | 76.31 |
CCCC1=CC(C=O)=CS1 | CCCc1cc(C=O)cs1 | false | CCCC1CCC(CC)C1 | c1ccsc1 | 154.234 | 43.7015 | 2.5131 | 2 | 0 | 20 | 17.07 |
ON1N=CSC1=NCC#C | C#CCN=c1scnn1O | false | CCCCC1CCCC1C | N=c1[nH]ncs1 | 155.182 | 36.5515 | -0.2842 | 5 | 1 | 15 | 50.41 |
S=C1NC2CCC2(N1)C#N | N#CC12CCC1NC(=S)N2 | false | CCC12CCC1CC(C)C2 | S=C1NC2CCC2N1 | 153.21 | 40.2354 | -0.11112 | 2 | 2 | 17 | 47.85 |
CC1NC(=S)NNC1C#C | C#CC1NNC(=S)NC1C | false | CCC1CCC(C)CC1C | S=C1NCCNN1 | 155.226 | 44.0881 | -0.641 | 2 | 3 | 19 | 36.09 |
CC(N=C1NC=CS1)C#N | CC(C#N)N=c1[nH]ccs1 | false | CCC(C)CC1CCCC1 | N=c1[nH]ccs1 | 153.21 | 39.3077 | 0.88898 | 3 | 1 | 17 | 51.94 |
CC1(C)NS(=O)(=O)CC=C1 | CC1(C)C=CCS(=O)(=O)N1 | false | CC1(C)CCCC(C)(C)C1 | O=S1(=O)CC=CCN1 | 161.226 | 40.1415 | 0.2542 | 2 | 1 | 21 | 46.17 |
CNC1=C(SN=N1)C#CC | CC#Cc1snnc1NC | false | CCCC1CCCC1CC | c1csnn1 | 153.21 | 42.0077 | 0.9512 | 4 | 1 | 17 | 37.81 |
CC(N)C1=NS(=O)(=O)C=N1 | CC(N)C1=NS(=O)(=O)C=N1 | true | CC(C)C1CCC(C)(C)C1 | O=S1(=O)C=NC=N1 | 161.186 | 38.4962 | -0.8962 | 4 | 1 | 17 | 84.88 |
CC1=CC(=O)C2=NSC=C12 | CC1=CC(=O)c2nscc21 | false | CC1CC(C)C2CCCC12 | O=C1C=Cc2csnc21 | 151.19 | 40.0955 | 1.7427 | 3 | 0 | 15 | 29.96 |
S=C1NNC2CC2C2CN12 | S=C1NNC2CC2C2CN12 | true | CC1CCC2CC2C2CC12 | S=C1NNC2CC2C2CN12 | 155.226 | 41.2584 | -0.5482 | 2 | 2 | 19 | 27.07 |
CC1=C(CN)S(=O)(=O)NC1 | CC1=C(CN)S(=O)(=O)NC1 | true | CCC1C(C)CCC1(C)C | O=S1(=O)C=CCN1 | 162.214 | 38.6769 | -0.8479 | 3 | 2 | 20 | 72.19 |
CCC1CC2=CSN=C2C1 | CCC1Cc2csnc2C1 | false | CCC1CC2CCCC2C1 | c1snc2c1CCC2 | 153.25 | 43.303 | 2.2679 | 2 | 0 | 21 | 12.89 |
CN(C)C(=S)NC(=N)CO | CN(C)C(=S)NC(=N)CO | true | CCC(C)CC(C)C(C)C | 161.23 | 44.2332 | -0.60793 | 3 | 3 | 21 | 59.35 | |
NCC=C(CN)S(N)(=O)=O | NCC=C(CN)S(N)(=O)=O | true | CCCC(CC)C(C)(C)C | 165.218 | 39.299 | -1.9238 | 4 | 3 | 21 | 112.2 | |
OS(=O)(=O)C1=CNCC=C1 | O=S(=O)(O)C1=CNCC=C1 | false | CC(C)(C)C1CCCCC1 | C1=CCNC=C1 | 161.182 | 36.7743 | -0.125 | 3 | 2 | 17 | 66.4 |
CC(=C)C(N)C1=NC=NS1 | C=C(C)C(N)c1ncns1 | false | CC(C)C(C)C1CCCC1 | c1ncsn1 | 155.226 | 41.6514 | 1.114 | 4 | 1 | 19 | 51.8 |
CC(CN)C1=CSN=C1C | Cc1nscc1C(C)CN | false | CCC(C)C1CCCC1C | c1cnsc1 | 156.254 | 44.3204 | 1.51372 | 3 | 1 | 22 | 38.91 |
O=C1NS(=O)(=O)CC11CC1 | O=C1NS(=O)(=O)CC12CC2 | false | CC1CC(C)(C)CC12CC2 | O=C1NS(=O)(=O)CC12CC2 | 161.182 | 33.5965 | -0.7738 | 3 | 1 | 17 | 63.24 |
CC(CCN)C1=CC=NS1 | CC(CCN)c1ccns1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 156.254 | 44.2004 | 1.5954 | 3 | 1 | 22 | 38.91 |
O=S1(=O)NC2=CNC=C2O1 | O=S1(=O)Nc2c[nH]cc2O1 | false | CC1(C)CC2CCCC2C1 | O=S1(=O)Nc2c[nH]cc2O1 | 160.154 | 33.9632 | 0.0638 | 3 | 2 | 14 | 71.19 |
CC1CC2CNC(=S)N2C1 | CC1CC2CNC(=S)N2C1 | true | CC1CC2CCC(C)C2C1 | S=C1NCC2CCCN12 | 156.254 | 44.8757 | 0.5849 | 1 | 1 | 22 | 15.27 |
CC(=N)NCC1=CSC=C1 | CC(=N)NCc1ccsc1 | false | CC(C)CCC1CCCC1 | c1ccsc1 | 154.238 | 44.5594 | 1.83487 | 2 | 2 | 20 | 35.88 |
CN1N=CC=CCNC1=S | CN1N=CC=CCNC1=S | true | CC1CCCCCCC1C | S=C1NCC=CC=NN1 | 155.226 | 45.9957 | 0.3483 | 2 | 1 | 19 | 27.63 |
CC1=C(N)SC2=C1N=CO2 | Cc1c(N)sc2ocnc12 | false | CC1CC2CCCC2C1C | c1nc2ccsc2o1 | 154.194 | 41.0354 | 1.77992 | 4 | 1 | 16 | 52.05 |
CC1=C2SC=CC2=C(N)S1 | Cc1sc(N)c2ccsc12 | false | CC1CC(C)C2CCCC12 | c1cc2cscc2s1 | 169.274 | 48.8514 | 2.85342 | 3 | 1 | 17 | 26.02 |
NC1=NSC2=C1CC(=O)N2 | Nc1nsc2c1CC(=O)N2 | false | CC1CC2CCC(C)C2C1 | O=C1Cc2cnsc2N1 | 155.182 | 38.8601 | 0.2199 | 4 | 2 | 15 | 68.01 |
CC12NC1CS(=O)(=O)C2=C | C=C1C2(C)NC2CS1(=O)=O | false | CC1C(C)(C)CC2CC21C | C=C1C2NC2CS1(=O)=O | 159.21 | 38.2555 | -0.341 | 3 | 1 | 19 | 56.08 |
NCC12CC1NC(=S)NC2 | NCC12CNC(=S)NC1C2 | false | CCC12CCC(C)CC1C2 | S=C1NCC2CC2N1 | 157.242 | 43.6288 | -0.8185 | 2 | 3 | 21 | 50.08 |
C1CC2C(O1)C1=NSN=C21 | C1CC2c3nsnc3C2O1 | false | C1CC2C(C1)C1CCCC21 | C1CC2c3nsnc3C2O1 | 154.194 | 35.96 | 1.0967 | 4 | 0 | 16 | 35.01 |
C1CN2C1CC1=C2SC=C1 | c1cc2c(s1)N1CCC1C2 | false | C1CC2CC3CCC3C2C1 | c1cc2c(s1)N1CCC1C2 | 151.234 | 43.774 | 1.8829 | 2 | 0 | 19 | 3.24 |
C=C1C2NC2C2=NSC=C12 | C=C1c2csnc2C2NC12 | false | CC1C2CCCC2C2CC12 | C=C1c2csnc2C2NC12 | 150.206 | 40.8127 | 1.1828 | 3 | 1 | 16 | 34.83 |
COS(=O)(=O)C(=N)N(C)C | COS(=O)(=O)C(=N)N(C)C | true | CCC(C)(C)C(C)C(C)C | 166.202 | 37.3425 | -0.54103 | 4 | 1 | 20 | 70.46 | |
CC(C)=CCOS(N)(=O)=O | CC(C)=CCOS(N)(=O)=O | true | CC(C)CCCC(C)(C)C | 165.214 | 38.4902 | 0.1727 | 3 | 1 | 21 | 69.39 | |
NC=CC(=O)C1=NSC=C1 | NC=CC(=O)c1ccsn1 | false | CCCC(C)C1CCCC1 | c1cnsc1 | 154.194 | 39.7719 | 0.7982 | 4 | 1 | 16 | 55.98 |
OC12CC1S(=O)(=O)NN=C2 | O=S1(=O)NN=CC2(O)CC21 | false | CC1(C)CCCC2(C)CC12 | O=S1(=O)NN=CC2CC21 | 162.17 | 33.9023 | -1.5914 | 4 | 2 | 16 | 78.76 |
N#CCCOC1=CSN=C1 | N#CCCOc1cnsc1 | false | CCCCCC1CCCC1 | c1cnsc1 | 154.194 | 37.839 | 1.43558 | 4 | 0 | 16 | 45.91 |
CC1=CC(C=C)=C(S1)C=O | C=Cc1cc(C)sc1C=O | false | CCC1CC(C)CC1CC | c1ccsc1 | 152.218 | 44.5345 | 2.51202 | 2 | 0 | 18 | 17.07 |
CCN=CNC1=NC=CS1 | CCN=CNc1nccs1 | false | CCCCCC1CCCC1 | c1cscn1 | 155.226 | 44.7697 | 1.6032 | 3 | 1 | 19 | 37.28 |
CNCCC1=CC(N)=NS1 | CNCCc1cc(N)ns1 | false | CCCCC1CCC(C)C1 | c1cnsc1 | 157.242 | 44.1571 | 0.4872 | 4 | 2 | 21 | 50.94 |
CC1=CNC(C2CO2)=C1Cl | Cc1c[nH]c(C2CO2)c1Cl | false | CC1CCC(C2CC2)C1C | c1c[nH]c(C2CO2)c1 | 157.6 | 39.2327 | 2.04782 | 1 | 1 | 18 | 28.32 |
OC1=C2NC(C3CC23)=C1Cl | Oc1c2[nH]c(c1Cl)C1CC21 | false | CC1C(C)C2CC1C1CC21 | c1cc2[nH]c1C1CC21 | 155.584 | 37.5665 | 1.9582 | 1 | 2 | 16 | 36.02 |
C1CC2=C(CC=C1)N=NS2 | C1=CCc2nnsc2CC1 | false | C1CCC2CCCC2CC1 | C1=CCc2nnsc2CC1 | 152.222 | 41.074 | 1.583 | 3 | 0 | 18 | 25.78 |
CC#CCS(=O)(=O)C1CN1 | CC#CCS(=O)(=O)C1CN1 | true | CCCCC(C)(C)C1CC1 | C1CN1 | 159.21 | 39.0275 | -0.6462 | 3 | 1 | 19 | 56.08 |
CCNC1=NSN(C)C1=O | CCNc1nsn(C)c1=O | false | CCCC1CCC(C)C1C | O=c1cns[nH]1 | 159.214 | 41.5187 | 0.2736 | 5 | 1 | 19 | 46.92 |
CC1(C)C(CS1(=O)=O)C=O | CC1(C)C(C=O)CS1(=O)=O | false | CCC1CC(C)(C)C1(C)C | O=S1(=O)CCC1 | 162.21 | 37.4198 | 0.0085 | 3 | 0 | 20 | 51.21 |
CC(=CC#N)C1=CC=CS1 | CC(=CC#N)c1cccs1 | false | CCCC(C)C1CCCC1 | c1ccsc1 | 149.218 | 43.583 | 2.67498 | 2 | 0 | 17 | 23.79 |
CNN1C=C2SC=NC2=C1 | CNn1cc2ncsc2c1 | false | CCC1CC2CCCC2C1 | c1nc2c[nH]cc2s1 | 153.21 | 42.8947 | 1.2711 | 4 | 1 | 17 | 29.85 |
C=C1CONC(=N)S1(=O)=O | C=C1CONC(=N)S1(=O)=O | true | CC1CCCC(C)C1(C)C | C=C1CONC(=N)S1(=O)=O | 162.17 | 34.8742 | -0.61553 | 4 | 2 | 16 | 79.25 |
C=C1CCNS(=O)(=O)NC1 | C=C1CCNS(=O)(=O)NC1 | true | CC1CCCC(C)(C)CC1 | C=C1CCNS(=O)(=O)NC1 | 162.214 | 38.6822 | -0.6297 | 2 | 2 | 20 | 58.2 |
OC(C=C)C1=CSC=C1Cl | C=CC(O)c1cscc1Cl | false | CCC(C)C1CCCC1C | c1ccsc1 | 174.652 | 44.4858 | 2.6209 | 2 | 1 | 17 | 20.23 |
COCC1=CN(O)C=C1Cl | COCc1cn(O)cc1Cl | false | CCCC1CC(C)CC1C | c1cc[nH]c1 | 161.588 | 37.3395 | 1.5252 | 3 | 1 | 18 | 34.39 |
N#CC1=NC=C2SC=CN12 | N#Cc1ncc2sccn12 | false | CCC1CCC2CCCC12 | c1cn2cncc2s1 | 149.178 | 37.784 | 1.26748 | 4 | 0 | 13 | 41.09 |
CC1=CC(NN)=NC=C1Cl | Cc1cc(NN)ncc1Cl | false | CCC1CCC(C)C(C)C1 | c1ccncc1 | 157.604 | 41.7941 | 1.32902 | 3 | 2 | 18 | 50.94 |
ClC1=C2NC(=O)NN2C=C1 | O=c1[nH]c2c(Cl)ccn2[nH]1 | false | CC1CC2CCC(C)C2C1 | O=c1[nH]c2cccn2[nH]1 | 157.56 | 37.3784 | 0.6091 | 2 | 2 | 14 | 53.06 |
CC1CN=C2SN=CN2O1 | CC1CN=C2SN=CN2O1 | true | CC1CCC2CCCC2C1 | C1=NSC2=NCCON12 | 157.198 | 40.771 | 0.6682 | 5 | 0 | 17 | 37.19 |
O=CC1=NC=C(S1)N1CC1 | O=Cc1ncc(N2CC2)s1 | false | CCC1CCC(C2CC2)C1 | c1ncc(N2CC2)s1 | 154.194 | 39.7145 | 0.7756 | 4 | 0 | 16 | 32.97 |
CN1SC=NC1=NCC=C | C=CCN=c1ncsn1C | false | CCCCC1CCCC1C | N=c1ncs[nH]1 | 155.226 | 41.712 | 0.5683 | 4 | 0 | 19 | 30.18 |
CC=NNC1=CC(Cl)=CO1 | CC=NNc1cc(Cl)co1 | false | CCCCC1CCC(C)C1 | c1ccoc1 | 158.588 | 41.5067 | 2.3506 | 3 | 1 | 17 | 37.53 |
NC1(CO)CNS(=O)(=O)C1 | NC1(CO)CNS(=O)(=O)C1 | true | CCC1(C)CCC(C)(C)C1 | O=S1(=O)CCCN1 | 166.202 | 35.7937 | -2.3908 | 4 | 3 | 20 | 92.42 |
COS(=O)(=O)NC1CNC1 | COS(=O)(=O)NC1CNC1 | true | CCC(C)(C)CC1CCC1 | C1CNC1 | 166.202 | 35.7222 | -1.561 | 4 | 2 | 20 | 67.43 |
C=C1CCCCS(=O)(=O)O1 | C=C1CCCCS(=O)(=O)O1 | true | CC1CCCCC(C)(C)C1 | C=C1CCCCS(=O)(=O)O1 | 162.21 | 37.8628 | 1.0304 | 3 | 0 | 20 | 43.37 |
CC(O)C1C2CNC(=S)N12 | CC(O)C1C2CNC(=S)N21 | false | CC(C)C1C2CCC(C)C21 | S=C1NCC2CN12 | 158.226 | 41.6965 | -0.6919 | 2 | 2 | 20 | 35.27 |
OC1=C(SN=C1C#N)C#C | C#Cc1snc(C#N)c1O | false | CCC1CCC(CC)C1C | c1cnsc1 | 150.162 | 36.4288 | 0.70168 | 4 | 1 | 12 | 56.91 |
NN1C=C(Cl)C2=C1SC=N2 | Nn1cc(Cl)c2ncsc21 | false | CC1CC(C)C2CCCC12 | c1cc2ncsc2[nH]1 | 173.628 | 42.7704 | 1.465 | 4 | 1 | 14 | 43.84 |
CCCOC1=CSNC1=O | CCCOc1cs[nH]c1=O | false | CCCCC1CCCC1C | O=c1ccs[nH]1 | 159.21 | 40.7257 | 1.2252 | 3 | 1 | 19 | 42.09 |
C=CC1=NC(=NS1)C1CO1 | C=Cc1nc(C2CO2)ns1 | false | CCC1CCC(C2CC2)C1 | c1nc(C2CO2)ns1 | 154.194 | 38.693 | 1.2524 | 4 | 0 | 16 | 38.31 |
CC(=C)C(=C)CS(O)(=O)=O | C=C(C)C(=C)CS(=O)(=O)O | false | CC(C)C(C)CC(C)(C)C | 162.21 | 40.3696 | 1.0065 | 2 | 1 | 20 | 54.37 | |
NC1=CC(C#N)=C(S1)C#C | C#Cc1sc(N)cc1C#N | false | CCC1CC(C)CC1CC | c1ccsc1 | 148.19 | 41.3814 | 1.18328 | 3 | 1 | 14 | 49.81 |
CC1CC(=C)NS(=O)(=O)O1 | C=C1CC(C)OS(=O)(=O)N1 | false | CC1CC(C)CC(C)(C)C1 | C=C1CCOS(=O)(=O)N1 | 163.198 | 36.3595 | 0.1433 | 3 | 1 | 19 | 55.4 |
CC=CCS(=O)(=O)C#CC | CC#CS(=O)(=O)CC=CC | false | CCCCC(C)(C)CCC | 158.222 | 42.0508 | 0.9581 | 2 | 0 | 20 | 34.14 | |
CCCC1=C(CO)SC=C1 | CCCc1ccsc1CO | false | CCCC1CCCC1CC | c1ccsc1 | 156.25 | 44.2368 | 2.1929 | 2 | 1 | 22 | 20.23 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.