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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
NC(=S)N1NCC2C1C=COC2=C | C=C1OC=CC2C1CNN2C(N)=S | false | CC(C)C1CCC2C(C)CCCC12 | C=C1OC=CC2NNCC12 | 197.263 | 53.2701 | 0.0926 | 3 | 2 | 24 | 50.52 |
CC(O)CC(=O)C#CC1=CSC=N1 | CC(O)CC(=O)C#Cc1cscn1 | false | CC(C)CC(C)CCC1CCCC1 | c1cscn1 | 195.243 | 50.2968 | 0.8346 | 4 | 1 | 22 | 50.19 |
NC1=CC(CC#N)=C2SNC(=N)N12 | N#CCc1cc(N)n2c(=N)[nH]sc12 | false | CCCC1CC(C)C2C(C)CCC12 | N=c1[nH]sc2cccn12 | 193.235 | 49.2088 | 0.45665 | 5 | 3 | 20 | 93.86 |
CC12CCC(N1)C1=CN=CC(Cl)=C21 | CC12CCC(N1)c1cncc(Cl)c12 | false | CC1CCCC2C3CCC(C)(C3)C12 | c1cc2c(cn1)C1CCC2N1 | 194.665 | 51.7097 | 2.3883 | 2 | 1 | 24 | 24.92 |
O=CC1NC2=C(SC=C2C=C1)C#C | C#Cc1scc2c1NC(C=O)C=C2 | false | CCC1CCC2CCC(CC)C2C1 | C1=Cc2cscc2NC1 | 189.239 | 54.7627 | 1.7356 | 3 | 1 | 20 | 29.1 |
C=CC12CC(C1)S(=O)(=O)CC=CC2 | C=CC12CC=CCS(=O)(=O)C(C1)C2 | false | CCC12CCCCC(C)(C)C(C1)C2 | O=S1(=O)CC=CCC2CC1C2 | 198.287 | 53.1958 | 1.6959 | 2 | 0 | 27 | 34.14 |
NC(=O)C1CN2C=NC=C(Cl)C2=N1 | NC(=O)C1CN2C=NC=C(Cl)C2=N1 | true | CC(C)C1CC2CCCC(C)C2C1 | C1=CC2=NCCN2C=N1 | 198.613 | 49.5514 | -0.3235 | 4 | 1 | 20 | 71.05 |
COCC1(C(C)C1CO)S(C)(=O)=O | COCC1(S(C)(=O)=O)C(C)C1CO | false | CCCC1(C(C)(C)C)C(C)C1CC | C1CC1 | 208.279 | 49.1906 | -0.3256 | 4 | 1 | 29 | 63.6 |
OCCC1=C(OC2CCC2)SN=C1 | OCCc1cnsc1OC1CCC1 | false | CCCC1CCCC1CC1CCC1 | c1cc(OC2CCC2)sn1 | 199.275 | 51.1708 | 1.6092 | 4 | 1 | 26 | 42.35 |
CC1=C2SN(CCO)C(=N)C2=NS1 | Cc1snc2c(=N)n(CCO)sc12 | false | CCCC1CC2C(C)CCC2C1C | N=c1[nH]sc2csnc12 | 215.303 | 53.1645 | 0.93949 | 6 | 2 | 22 | 61.9 |
CC1=NSC2=C1N1C=CN=C1C=C2 | Cc1nsc2ccc3nccn3c12 | false | CC1CCC2CCC3CCCC3C12 | c1cn2c(ccc3sncc32)n1 | 189.243 | 53.107 | 2.25242 | 4 | 0 | 20 | 30.19 |
ONC(=N)CC1CC2CN2C(=S)N1 | N=C(CC1CC2CN2C(=S)N1)NO | false | CCC(C)CC1CC(C)C2CC2C1 | S=C1NCCC2CN12 | 200.267 | 51.8986 | -0.33643 | 3 | 4 | 25 | 71.15 |
CC1=CC2C(OCS2(=O)=O)C(=C)O1 | C=C1OC(C)=CC2C1OCS2(=O)=O | false | CC1CC(C)C2CCC(C)(C)C2C1 | C=C1OC=CC2C1OCS2(=O)=O | 202.231 | 46.4298 | 0.5738 | 4 | 0 | 23 | 52.6 |
OC1=CSC(C#N)=C1C=NN1CC1 | N#Cc1scc(O)c1C=NN1CC1 | false | CCC1CCC(C)C1CCC1CC1 | C(=NN1CC1)c1ccsc1 | 193.231 | 49.8658 | 0.97488 | 5 | 1 | 20 | 59.39 |
CC(N)(CC(=C)S(N)(=O)=O)C=NO | C=C(CC(C)(N)C=NO)S(N)(=O)=O | false | CCCC(C)(C)CC(C)C(C)(C)C | 207.255 | 49.7351 | -0.6439 | 5 | 3 | 26 | 118.77 | |
CCC(C)(CO)C1=CN=CC=C1Cl | CCC(C)(CO)c1cnccc1Cl | false | CCC(C)(CC)C1CCCCC1C | c1ccncc1 | 199.681 | 53.9758 | 2.395 | 2 | 1 | 27 | 33.12 |
COC1(CC1)C1=NSC(=N)N1N=C | C=Nn1c(C2(OC)CC2)nsc1=N | false | CCC1C(C)CCC1C1(CC)CC1 | N=c1[nH]c(C2CC2)ns1 | 198.251 | 48.8267 | 0.52327 | 6 | 1 | 23 | 63.26 |
ClC1=CNC2=C1CCOCC1CC21 | Clc1c[nH]c2c1CCOCC1CC21 | false | CC1CCC2C1CCCCC1CC12 | c1cc2c([nH]1)C1CC1COCC2 | 197.665 | 51.1737 | 2.3443 | 1 | 1 | 25 | 25.02 |
CN=C1C2OC(C(=N)N1C)S2(=O)=O | CN=C1C2OC(C(=N)N1C)S2(=O)=O | true | CCC1C(C)C(C)C2CC1C2(C)C | N=C1NC(=N)C2OC1S2(=O)=O | 203.223 | 46.4295 | -0.96543 | 5 | 1 | 22 | 82.82 |
CN1C(=S)NC2CC11COCC2=C1 | CN1C(=S)NC2CC13C=C2COC3 | false | CC1CC2CC3(CCCC2C3)C1C | S=C1NC2CC3(C=C2COC3)N1 | 196.275 | 53.5347 | 0.274 | 2 | 1 | 25 | 24.5 |
C=CC=CC1=NNCCCS1(=O)=O | C=CC=CC1=NNCCCS1(=O)=O | true | CCCCC1CCCCCC1(C)C | O=S1(=O)C=NNCCC1 | 200.263 | 53.1785 | 0.4502 | 4 | 1 | 25 | 58.53 |
CN1CC1C=C(C)C1=C(C)SC=N1 | CC(=CC1CN1C)c1ncsc1C | false | CC1CC1CC(C)C1CCCC1C | C(=CC1CN1)c1cscn1 | 194.303 | 56.92 | 2.16882 | 3 | 0 | 27 | 15.9 |
CNCC=COC1=CN(N)SC1=O | CNCC=COc1cn(N)sc1=O | false | CCCCCCC1CC(C)CC1C | O=c1cc[nH]s1 | 201.251 | 52.4241 | -0.2645 | 6 | 2 | 24 | 69.28 |
CNC(C1=COC=C1C)S(C)(=O)=O | CNC(c1cocc1C)S(C)(=O)=O | false | CCC(C1CCCC1C)C(C)(C)C | c1ccoc1 | 203.263 | 50.0895 | 0.85062 | 4 | 1 | 26 | 59.31 |
CC1OCCC(=O)C2=C(O1)C=CS2 | CC1OCCC(=O)c2sccc2O1 | false | CC1CCCC(C)C2CCCC2C1 | O=C1CCOCOc2ccsc21 | 198.243 | 49.3085 | 2.0759 | 4 | 0 | 23 | 35.53 |
CCC1C2C(C3CC1S3(=O)=O)N2C | CCC1C2C(C3CC1S3(=O)=O)N2C | true | CCC1C2C(C)C2C2CC1C2(C)C | O=S1(=O)C2CC3NC3C1C2 | 201.291 | 50.2328 | 0.2645 | 3 | 0 | 28 | 37.15 |
S=C1NC2C3C4N=CNC34C=C2N1 | S=C1NC2=CC34NC=NC3C4C2N1 | false | CC1CC2CC34CCCC3C4C2C1 | S=C1NC2=CC34NC=NC3C4C2N1 | 192.247 | 52.3771 | -0.9011 | 3 | 3 | 21 | 48.45 |
CNCC(NC)C1=CC(CO)=NS1 | CNCC(NC)c1cc(CO)ns1 | false | CCCC(CC)C1CCC(CC)C1 | c1cnsc1 | 201.295 | 53.7642 | 0.1153 | 5 | 3 | 28 | 57.18 |
CC1C2NC2C23CC12CS(=O)(=O)O3 | CC1C2NC2C23CC12CS(=O)(=O)O3 | true | CC1C2CC2C23CC(C)(C)CC12C3 | O=S1(=O)CC23CC4NC4C2(C3)O1 | 201.247 | 44.5285 | -0.5346 | 4 | 1 | 24 | 65.31 |
CC1NS(=O)(=O)C(C)C1C(N)CN | CC1NS(=O)(=O)C(C)C1C(N)CN | true | CCC(C)C1C(C)CC(C)(C)C1C | O=S1(=O)CCCN1 | 207.299 | 51.4993 | -1.4014 | 4 | 3 | 30 | 98.21 |
CC(O)C1=CC2=C(OC(S2)=NN)S1 | CC(O)c1cc2sc(=NN)oc2s1 | false | CCC1CC2CC(C(C)C)CC2C1 | N=c1oc2sccc2s1 | 216.287 | 52.3522 | 1.3835 | 6 | 2 | 21 | 71.75 |
CC1CCN(C=CC=NO1)C(N)=S | CC1CCN(C(N)=S)C=CC=NO1 | false | CC1CCCCCC(C(C)C)CC1 | C1=CNCCCON=C1 | 199.279 | 56.2874 | 0.8403 | 3 | 1 | 26 | 50.85 |
CC1C2CN2C(C1(C)C)S(C)(=O)=O | CC1C2CN2C(S(C)(=O)=O)C1(C)C | false | CC1C2CC2C(C(C)(C)C)C1(C)C | C1CC2CN2C1 | 203.307 | 52.0708 | 0.7172 | 3 | 0 | 30 | 37.15 |
CON=C1CN(C=N)S(=O)(=O)CO1 | CON=C1CN(C=N)S(=O)(=O)CO1 | true | CCCC1CCC(C)(C)C(CC)C1 | N=C1CNS(=O)(=O)CO1 | 207.211 | 44.8055 | -0.82713 | 6 | 1 | 22 | 92.05 |
CNS(=O)(=O)C(=C)OCCCC#C | C#CCCCOC(=C)S(=O)(=O)NC | false | CCCCCCC(C)C(C)(C)CC | 203.263 | 51.1385 | 0.4368 | 3 | 1 | 26 | 55.4 | |
NC=C(C1=CCOC1)S(=O)(=O)C#N | N#CS(=O)(=O)C(=CN)C1=CCOC1 | false | CCC(C1CCCC1)C(C)(C)CC | C1=CCOC1 | 200.219 | 45.7052 | -0.36102 | 5 | 1 | 21 | 93.18 |
CNC1=C(SC(=NN)N1C)C#CC | CC#Cc1sc(=NN)n(C)c1NC | false | CCCC1CC(CC)C(C)C1CC | N=c1[nH]ccs1 | 196.279 | 55.1391 | 0.2741 | 5 | 2 | 25 | 55.34 |
NC(=S)N(C=C)C=C1CON=CN1 | C=CN(C=C1CON=CN1)C(N)=S | false | CCC(CC1CCCCC1)C(C)C | C=C1CON=CN1 | 198.251 | 54.4841 | 0.08 | 4 | 2 | 23 | 62.88 |
OCC(CO)C#CC#CS(O)(=O)=O | O=S(=O)(O)C#CC#CC(CO)CO | false | CCC(CC)CCCCC(C)(C)C | 204.203 | 44.7622 | -1.5607 | 4 | 3 | 21 | 94.83 | |
OC1=CSC2=C1CC1OC2CC1=C | C=C1CC2OC1Cc1c(O)csc12 | false | CC1CC2CC1CC1C(C)CCC21 | C=C1CC2OC1Cc1ccsc12 | 194.255 | 51.0588 | 2.396 | 3 | 1 | 23 | 29.46 |
C1OC2CC1C1C2=CC2=CSC=C12 | C1=C2C3CC(CO3)C2c2cscc21 | false | C1CC2CC3C4CCC(C4)C3C2C1 | C1=C2C3CC(CO3)C2c2cscc21 | 190.267 | 52.884 | 2.6474 | 2 | 0 | 23 | 9.23 |
NCC1=C2CC(=O)N(C=N)C2=NS1 | N=CN1C(=O)Cc2c1nsc2CN | false | CCC1CCC2C(CC)C(C)CC12 | O=C1Cc2csnc2N1 | 196.235 | 49.9791 | 0.09797 | 5 | 2 | 21 | 83.07 |
CS(=O)(=O)CCC(=C)N(C=C)C=N | C=CN(C=N)C(=C)CCS(C)(=O)=O | false | CCC(CC)C(C)CCC(C)(C)C | 202.279 | 54.2875 | 0.98737 | 3 | 1 | 27 | 61.23 | |
O=C1SN2CCC3=C(SC=N3)C2=C1 | O=c1cc2n(s1)CCc1ncsc1-2 | false | CC1CC2CCC3CCCC3C2C1 | O=c1cc2n(s1)CCc1ncsc1-2 | 210.283 | 53.391 | 1.5894 | 5 | 0 | 19 | 34.89 |
CC1C(=C)C2=C(NS1(=O)=O)N=NS2 | C=C1c2snnc2NS(=O)(=O)C1C | false | CC1C2CCCC2CC(C)(C)C1C | C=C1CS(=O)(=O)Nc2nnsc21 | 217.275 | 50.9475 | 0.6951 | 5 | 1 | 20 | 71.95 |
COC1(CC=CC=C1)C1=CC=NS1 | COC1(c2ccns2)C=CC=CC1 | false | CCC1(C2CCCC2)CCCCC1 | C1=CCC(c2ccns2)C=C1 | 193.271 | 53.698 | 2.5009 | 3 | 0 | 24 | 22.12 |
CCC1=C(N=C(S1)C(N)=O)[N+]([O-])=O | CCc1sc(C(N)=O)nc1[N+](=O)[O-] | false | CCC1CC(C(C)C)CC1C(C)C | c1cscn1 | 201.207 | 46.6643 | 0.7126 | 5 | 1 | 20 | 99.12 |
COC1=CC2NS(=O)(=O)C1C2CO | COC1=CC2NS(=O)(=O)C1C2CO | true | CCC1CC2CC(C)(C)C1C2CC | O=S1(=O)NC2C=CC1C2 | 205.235 | 45.2993 | -1.191 | 4 | 2 | 24 | 75.63 |
NC1=C(O)NC(=N)N2C=CC(Cl)=C12 | N=c1[nH]c(O)c(N)c2c(Cl)ccn12 | false | CC1CC(C)C2CCC(C)C2C1C | N=c1[nH]ccc2cccn12 | 198.613 | 48.6896 | 0.68807 | 4 | 4 | 20 | 90.3 |
S=C1NNCC2(CCCO2)CON1 | S=C1NNCC2(CCCO2)CON1 | true | CC1CCCC2(CCCC2)CCC1 | S=C1NNCC2(CCCO2)CON1 | 203.267 | 50.7411 | -0.5505 | 4 | 3 | 26 | 54.55 |
O=S(=O)(CC#C)C1CN1C1COC1 | C#CCS(=O)(=O)C1CN1C1COC1 | false | CCCC(C)(C)C1CC1C1CCC1 | C1OCC1N1CC1 | 201.247 | 47.7208 | -0.9251 | 4 | 0 | 24 | 46.38 |
CN1N=COC2=C1C(=C)NS2(=O)=O | C=C1NS(=O)(=O)C2=C1N(C)N=CO2 | false | CC1CCCC2C1C(C)CC2(C)C | C=C1NS(=O)(=O)C2=C1NN=CO2 | 201.207 | 45.5615 | -0.4925 | 5 | 1 | 20 | 71 |
COC1=CC(=CS1)N(O)C=NC=N | COc1cc(N(O)C=NC=N)cs1 | false | CCCCC(C)C1CCC(CC)C1 | c1ccsc1 | 199.235 | 52.4122 | 1.58767 | 4 | 2 | 22 | 68.91 |
NC(=S)NC(C(O)=O)C1=CC=CC1 | NC(=S)NC(C(=O)O)C1=CC=CC1 | false | CC(C)CC(C(C)C)C1CCCC1 | C1=CCC=C1 | 198.247 | 53.1849 | 0.1591 | 2 | 3 | 23 | 75.35 |
CC1(C)CS(=O)(=O)CNCCC1=C | C=C1CCNCS(=O)(=O)CC1(C)C | false | CC1CCCCC(C)(C)CC1(C)C | C=C1CCNCS(=O)(=O)CC1 | 203.307 | 54.1945 | 0.9344 | 3 | 1 | 30 | 46.17 |
CC12OC1CC(CS(N)(=O)=O)C2O | CC12OC1CC(CS(N)(=O)=O)C2O | true | CC1C(CC(C)(C)C)CC2CC21C | C1CC2OC2C1 | 207.251 | 45.366 | -1.1868 | 4 | 2 | 26 | 92.92 |
CCC(O)C1=NC(=NS1)C1OC1C | CCC(O)c1nc(C2OC2C)ns1 | false | CCC(C)C1CCC(C2CC2C)C1 | c1nc(C2CO2)ns1 | 200.263 | 48.4478 | 1.4413 | 5 | 1 | 25 | 58.54 |
O=C1SN=C(S1)C1(CC=CC1)C#C | C#CC1(c2nsc(=O)s2)CC=CC1 | false | CCC1(C2CCC(C)C2)CCCC1 | O=c1snc(C2CC=CC2)s1 | 209.295 | 55.146 | 1.7858 | 4 | 0 | 20 | 29.96 |
CC1COC2ON=CC1CS2(=O)=O | CC1COC2ON=CC1CS2(=O)=O | true | CC1CCC2CCCC1CC2(C)C | O=S1(=O)CC2C=NOC1OCC2 | 205.235 | 45.7578 | -0.0167 | 5 | 0 | 24 | 64.96 |
CN1NC(=S)NOC(C=O)C1C#C | C#CC1C(C=O)ONC(=S)NN1C | false | CCC1CCC(C)CC(C)C1CC | S=C1NNCCON1 | 199.235 | 50.1904 | -1.1882 | 4 | 2 | 22 | 53.6 |
C=CCC=CC1C2COS(=O)(=O)C12 | C=CCC=CC1C2COS(=O)(=O)C12 | true | CCCCCC1C2CCC(C)(C)C12 | O=S1(=O)OCC2CC21 | 200.259 | 49.5938 | 1.0933 | 3 | 0 | 25 | 43.37 |
CCC1(C)C2NCC2S(=O)(=O)C1=C | C=C1C(C)(CC)C2NCC2S1(=O)=O | false | CCC1(C)C2CCC2C(C)(C)C1C | C=C1CC2NCC2S1(=O)=O | 201.291 | 52.0365 | 0.6852 | 3 | 1 | 28 | 46.17 |
CC12COC(C1)C(NC2)S(C)(=O)=O | CC12CNC(S(C)(=O)=O)C(C1)OC2 | false | CC12CCC(C1)C(C(C)(C)C)CC2 | C1NCC2CC1CO2 | 205.279 | 49.0985 | -0.2445 | 4 | 1 | 28 | 55.4 |
C1CC23CC1C(N2)=NC1=C3SN=N1 | C1CC23CC1C(=Nc1nnsc12)N3 | false | C1CC2CC3CC4(CCC3C4)C2C1 | C1CC23CC1C(=Nc1nnsc12)N3 | 192.247 | 49.1587 | 1.1803 | 5 | 1 | 21 | 50.17 |
OC(=O)C(=C)C1CNNC(=S)NC1 | C=C(C(=O)O)C1CNNC(=S)NC1 | false | CC1CCCC(C(C)C(C)C)CC1 | S=C1NCCCNN1 | 201.251 | 52.0049 | -0.7743 | 3 | 4 | 24 | 73.39 |
CC1CC11NC(=CS(O)(=O)=O)C=C1 | CC1CC12C=CC(=CS(=O)(=O)O)N2 | false | CC1CC12CCC(CC(C)(C)C)C2 | C=C1C=CC2(CC2)N1 | 201.247 | 48.4193 | 0.6536 | 3 | 2 | 24 | 66.4 |
CC(O)C=C1CC(=C)C2=C1SC=N2 | C=C1CC(=CC(C)O)c2scnc21 | false | CC(C)CC1CC(C)C2CCCC12 | C=C1CC(=C)c2scnc21 | 193.271 | 55.4228 | 2.3242 | 3 | 1 | 24 | 33.12 |
COC1=CC2=CSC(N)=C2CC=C1 | COC1=Cc2csc(N)c2CC=C1 | false | CCC1CCCC2C(C)CCC2C1 | C1=CCc2cscc2C=C1 | 193.271 | 56.5614 | 2.4299 | 3 | 1 | 24 | 35.25 |
CCCCC(C)=C(C)C1=NSC=N1 | CCCCC(C)=C(C)c1ncsn1 | false | CCCCC(C)C(C)C1CCCC1 | c1ncsn1 | 196.319 | 57.702 | 3.5217 | 3 | 0 | 29 | 25.78 |
CC1=CC(OC2=CSN=C12)C=NO | CC1=CC(C=NO)Oc2csnc21 | false | CCCC1CC(C)C2CCCC2C1 | C1=Cc2nscc2OC1 | 196.231 | 50.4595 | 1.7674 | 5 | 1 | 21 | 54.71 |
OCC1=C(C#C)C2C(C1)OS2(=O)=O | C#CC1=C(CO)CC2OS(=O)(=O)C12 | false | CCC1CC2CC(C)(C)C2C1CC | O=S1(=O)OC2CC=CC21 | 200.215 | 45.1426 | -0.5906 | 4 | 1 | 21 | 63.6 |
CC=C1CC(=C)C=C1S(=O)(=O)C#C | C#CS(=O)(=O)C1=CC(=C)CC1=CC | false | CCC1CC(C)CC1C(C)(C)CC | C=C1C=CC(=C)C1 | 194.255 | 53.3498 | 1.782 | 2 | 0 | 23 | 34.14 |
NC1=C2N(C=N)C(C#C)C2=C(O)S1 | C#CC1c2c(O)sc(N)c2N1C=N | false | CCC1C(CC)C2C(C)CC(C)C12 | c1scc2c1CN2 | 193.231 | 53.2329 | 1.13727 | 4 | 3 | 20 | 73.34 |
CC1C(OC1=O)C1=C(C)SC=C1N | Cc1scc(N)c1C1OC(=O)C1C | false | CC1CC(C2C(C)CCC2C)C1C | O=C1CC(c2ccsc2)O1 | 197.259 | 51.4654 | 1.87272 | 4 | 1 | 24 | 52.32 |
OC1=C2OC=CC2=C(Cl)C(=O)N=C1 | O=c1ncc(O)c2occc2c1Cl | false | CC1CCC(C)C2CCCC2C1C | O=c1cc2ccoc2ccn1 | 197.577 | 46.9538 | 1.547 | 4 | 1 | 17 | 63.33 |
NC(=S)N1CCC(OCC2CN2)O1 | NC(=S)N1CCC(OCC2CN2)O1 | true | CC(C)C1CCC(CCC2CC2)C1 | C1CC(OCC2CN2)ON1 | 203.267 | 50.7241 | -0.8182 | 4 | 2 | 26 | 69.66 |
CC1COC1C(N(C)C)S(C)(=O)=O | CC1COC1C(N(C)C)S(C)(=O)=O | true | CC(C)C(C1CCC1C)C(C)(C)C | C1COC1 | 207.295 | 51.2228 | -0.0464 | 4 | 0 | 30 | 46.61 |
CCC1=C(O)SN=C1C1NCC1=O | CCc1c(C2NCC2=O)nsc1O | false | CCC1C(C)CCC1C1CCC1C | O=C1CNC1c1ccsn1 | 198.247 | 48.9075 | 0.6245 | 5 | 2 | 23 | 62.22 |
CC1CCC(O1)C1CS(=O)(=O)N1N | CC1CCC(C2CS(=O)(=O)N2N)O1 | false | CC1CCC(C2CC(C)(C)C2C)C1 | O=S1(=O)CC(C2CCCO2)N1 | 206.267 | 47.1702 | -0.5584 | 4 | 1 | 27 | 72.63 |
ClC1=CN2OCC(NCC=O)C2=C1 | O=CCNC1COn2cc(Cl)cc21 | false | CCCCC1CCC2CC(C)CC12 | c1cc2n(c1)OCC2 | 200.625 | 47.6967 | 0.4133 | 4 | 1 | 22 | 43.26 |
CCS(=O)(=O)C(OCC#C)=C(C)C | C#CCOC(=C(C)C)S(=O)(=O)CC | false | CCCCC(C(C)C)C(C)(C)CC | 202.275 | 52.6198 | 1.3223 | 3 | 0 | 27 | 43.37 | |
CCC1C=CCN2C=C(Cl)C(Cl)=C12 | CCC1C=CCn2cc(Cl)c(Cl)c21 | false | CCC1CCCC2CC(C)C(C)C12 | C1=CCn2cccc2C1 | 216.111 | 56.624 | 3.8583 | 1 | 0 | 24 | 4.93 |
CC1C(N)C2N1CC1=C2SC(C)=N1 | Cc1nc2c(s1)C1C(N)C(C)N1C2 | false | CC1CC2CC3C(C)C(C)C3C2C1 | c1nc2c(s1)C1CCN1C2 | 195.291 | 52.5724 | 1.03762 | 4 | 1 | 26 | 42.15 |
CC1=CN=CC(=O)C2=C1C(Cl)=CS2 | Cc1cncc(=O)c2scc(Cl)c12 | false | CC1CCCC(C)C2C(C)CCC12 | O=c1cnccc2ccsc12 | 211.673 | 55.637 | 2.61832 | 3 | 0 | 19 | 29.96 |
CN1C(=S)NC2C(C=O)C12C(N)=N | CN1C(=S)NC2C(C=O)C21C(=N)N | false | CCC1C2CC(C)C(C)C12C(C)C | S=C1NC2CC2N1 | 198.251 | 51.4838 | -1.32163 | 3 | 3 | 23 | 82.21 |
CC1OC2C(O)S(=O)(=O)CC2(C)O1 | CC1OC2C(O)S(=O)(=O)CC2(C)O1 | true | CC1CC2C(C)C(C)(C)CC2(C)C1 | O=S1(=O)CC2OCOC2C1 | 208.235 | 43.6186 | -0.7467 | 5 | 1 | 25 | 72.83 |
CCC(N(CC)C(N)=S)C(=C)CN | C=C(CN)C(CC)N(CC)C(N)=S | false | CCC(C)C(CC)C(CC)C(C)C | 201.339 | 61.4388 | 0.8454 | 2 | 2 | 32 | 55.28 | |
O=S1(=O)CC=CC2=CCC3OC3C12 | O=S1(=O)CC=CC2=CCC3OC3C21 | false | CC1(C)CCCC2CCC3CC3C21 | O=S1(=O)CC=CC2=CCC3OC3C21 | 198.243 | 48.0758 | 0.4371 | 3 | 0 | 23 | 46.67 |
CC1=CS(=O)(=O)C2(OCC=C2)C1O | CC1=CS(=O)(=O)C2(C=CCO2)C1O | false | CC1CC(C)(C)C2(CCCC2)C1C | O=S1(=O)C=CCC12C=CCO2 | 202.231 | 46.5066 | -0.0378 | 4 | 1 | 23 | 63.6 |
O=S1(=O)NC2CNCC=CCNC12 | O=S1(=O)NC2CNCC=CCNC21 | false | CC1(C)CC2CCCCCCCC21 | O=S1(=O)NC2CNCC=CCNC21 | 203.267 | 49.6439 | -1.6369 | 4 | 3 | 26 | 70.23 |
S=C1NNC(CC#N)C2C=CCN12 | N#CCC1NNC(=S)N2CC=CC12 | false | CCCC1CCC(C)C2CCCC12 | S=C1NNCC2C=CCN12 | 194.263 | 52.5214 | -0.09822 | 3 | 2 | 23 | 51.09 |
CCC1=C(CC2COC2)SC(=O)N1 | CCc1[nH]c(=O)sc1CC1COC1 | false | CCC1CC(C)CC1CC1CCC1 | O=c1[nH]cc(CC2COC2)s1 | 199.275 | 52.3307 | 1.1877 | 3 | 1 | 26 | 42.09 |
CC1CCOC2=C1N(O)C(C)=C2Cl | Cc1c(Cl)c2c(n1O)C(C)CCO2 | false | CC1CCCC2C(C)C(C)C(C)C12 | c1cc2c([nH]1)CCCO2 | 201.653 | 49.8905 | 2.57322 | 3 | 1 | 25 | 34.39 |
NCCC1=C(O)SN=C1OC1CC1 | NCCc1c(OC2CC2)nsc1O | false | CCCC1C(C)CCC1CC1CC1 | c1cc(OC2CC2)ns1 | 200.263 | 50.1872 | 0.8911 | 5 | 2 | 25 | 68.37 |
CC1=CC2(N(CS2(=O)=O)C1)C(N)=O | CC1=CC2(C(N)=O)N(C1)CS2(=O)=O | false | CC1CC2CC(C)(C)C2(C(C)C)C1 | O=S1(=O)CN2CC=CC21 | 202.235 | 46.1752 | -1.1842 | 4 | 1 | 23 | 80.47 |
CCC1=CCCS(=O)(=O)C(=O)NC1 | CCC1=CCCS(=O)(=O)C(=O)NC1 | true | CCC1CCCC(C)(C)C(C)CC1 | O=C1NCC=CCCS1(=O)=O | 203.263 | 50.1765 | 0.8509 | 3 | 1 | 26 | 63.24 |
CNC1=C(C)SC(N(C)C)=C1C=O | CNc1c(C)sc(N(C)C)c1C=O | false | CCC1C(C)CC(C(C)C)C1CC | c1ccsc1 | 198.291 | 58.3172 | 1.97672 | 4 | 1 | 27 | 32.34 |
OS(=O)(=O)C1C2CC=COC12C=C | C=CC12OC=CCC1C2S(=O)(=O)O | false | CCC12CCCCC1C2C(C)(C)C | C1=COC2CC2C1 | 202.231 | 46.5966 | 0.7314 | 3 | 1 | 23 | 63.6 |
NCC1=CC2=C(OC(=N)NC2=O)S1 | N=c1[nH]c(=O)c2cc(CN)sc2o1 | false | CCC1CC2CC(C)CC(C)C2C1 | N=c1[nH]c(=O)c2ccsc2o1 | 197.219 | 48.4578 | 0.12077 | 5 | 3 | 20 | 95.87 |
CCC(=O)C1=NSN(C=CC)C1=N | CC=Cn1snc(C(=O)CC)c1=N | false | CCCC1CCC(C(C)CC)C1C | N=c1cns[nH]1 | 197.263 | 51.5842 | 1.50737 | 5 | 1 | 24 | 58.74 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.