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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
NN=C1C=C(N)N=C(CO)C(Cl)=C1 | NN=c1cc(N)nc(CO)c(Cl)c1 | false | CCC1CC(C)CC(CC)C(C)C1 | N=c1cccncc1 | 200.629 | 49.3326 | -0.4161 | 5 | 3 | 22 | 97.52 |
CNC1=C(Cl)C=C(CNCCO)O1 | CNc1oc(CNCCO)cc1Cl | false | CCCCCC1CC(C)C(CC)C1 | c1ccoc1 | 204.657 | 52.0572 | 1.0566 | 4 | 3 | 26 | 57.43 |
OCC(=O)C1=CSN=C1CCC=O | O=CCCc1nscc1C(=O)CO | false | CCCCC1CCCC1C(C)CC | c1cnsc1 | 199.231 | 47.9153 | 0.4496 | 5 | 1 | 22 | 67.26 |
CN(NS(N)(=O)=O)C(CO)=CC#N | CN(NS(N)(=O)=O)C(=CC#N)CO | false | CCCC(CC)C(C)CC(C)(C)C | 206.227 | 44.7877 | -1.97392 | 5 | 3 | 23 | 119.45 | |
CCC1ON=C(O1)C1=C(O)C=CS1 | CCC1ON=C(c2sccc2O)O1 | false | CCC1CCC(C2CCCC2C)C1 | c1csc(C2=NOCO2)c1 | 199.231 | 48.7698 | 1.8982 | 5 | 1 | 22 | 51.05 |
ON=C1ON=CCCC2=CSC=C12 | ON=C1ON=CCCc2cscc21 | false | CCC1CCCCCC2CCCC12 | N=C1ON=CCCc2cscc21 | 196.231 | 50.5405 | 1.8325 | 5 | 1 | 21 | 54.18 |
NC1C2=NSC=C2C11NC(=N)C=C1 | N=C1C=CC2(N1)c1csnc1C2N | false | CC1CCC2(C1)C(C)C1CCCC12 | N=C1C=CC2(Cc3nscc32)N1 | 192.247 | 50.7228 | 0.48847 | 4 | 3 | 21 | 74.79 |
CC=C1CNC2=C(OCO1)N=NS2 | CC=C1CNc2snnc2OCO1 | false | CCC1CCCC2CCCC2CC1 | C=C1CNc2snnc2OCO1 | 199.235 | 48.7357 | 1.2203 | 6 | 1 | 22 | 56.27 |
CC(=C)COCCC1=NC(=N)SN1 | C=C(C)COCCc1nc(=N)s[nH]1 | false | CC(C)CCCCC1CCC(C)C1 | N=c1nc[nH]s1 | 199.279 | 51.6564 | 1.08587 | 4 | 2 | 26 | 61.76 |
CC(C)C1C2=NC(C)=NN2S1(=O)=O | Cc1nc2n(n1)S(=O)(=O)C2C(C)C | false | CC1CC2C(C1)C(C)(C)C2C(C)C | O=S1(=O)Cc2ncnn21 | 201.251 | 46.6558 | 0.47512 | 5 | 0 | 24 | 64.85 |
CCON=C1SN(N=C(C)C)N=C1 | CCON=c1cnn(N=C(C)C)s1 | false | CCCCC1CCC(CC(C)C)C1 | N=c1cn[nH]s1 | 200.267 | 51.474 | 1.0407 | 6 | 0 | 25 | 51.77 |
CCC1OC(C1N)C1=NSC(N)=N1 | CCC1OC(c2nsc(N)n2)C1N | false | CCC1CC(C2CCC(C)C2)C1C | c1nc(C2CCO2)ns1 | 200.267 | 50.2018 | 0.2975 | 6 | 2 | 25 | 87.05 |
CC=CC1CC(C=O)S(=O)(=O)N1C | CC=CC1CC(C=O)S(=O)(=O)N1C | true | CCCC1CC(CC)C(C)(C)C1C | O=S1(=O)CCCN1 | 203.263 | 49.7538 | 0.1639 | 3 | 0 | 26 | 54.45 |
CC1C2NCS(=O)(=O)C3CC3C12C | CC1C2NCS(=O)(=O)C3CC3C12C | true | CC1C2CCC(C)(C)C3CC3C12C | O=S1(=O)CNC2CC2C2CC21 | 201.291 | 49.8765 | 0.375 | 3 | 1 | 28 | 46.17 |
NC1=C(C(=C)CON=C)C(Cl)=CS1 | C=NOCC(=C)c1c(Cl)csc1N | false | CCCCC(C)C1C(C)CCC1C | c1ccsc1 | 216.693 | 58.2764 | 2.6291 | 4 | 1 | 22 | 47.61 |
C=C1CNC2=NC=C(NCC1=O)S2 | C=C1CNc2ncc(s2)NCC1=O | false | CC1CCC2CCC(CCC1C)C2 | C=C1CNc2ncc(s2)NCC1=O | 195.247 | 53.2404 | 1.1058 | 5 | 2 | 22 | 54.02 |
N=C1C=C(SN1NCCC#C)C=O | C#CCCNn1sc(C=O)cc1=N | false | CCCCCC1CC(CC)CC1C | N=c1ccs[nH]1 | 195.247 | 51.2289 | 0.40837 | 5 | 2 | 22 | 57.88 |
CC(N)C1=C(N)SC(O)=C1OC=O | CC(N)c1c(N)sc(O)c1OC=O | false | CCCC1C(C)CC(C)C1C(C)C | c1ccsc1 | 202.235 | 49.6906 | 0.5908 | 6 | 3 | 23 | 98.57 |
OS(=O)(=O)C12CCC(CC=O)C1N2 | O=CCC1CCC2(S(=O)(=O)O)NC12 | false | CCCC1CCC2(C(C)(C)C)CC12 | C1CC2NC2C1 | 205.235 | 44.6083 | -0.4587 | 4 | 2 | 24 | 93.38 |
CC1CNS(=O)(=O)CCC(=N)NO1 | CC1CNS(=O)(=O)CCC(=N)NO1 | true | CC1CCC(C)CCC(C)(C)CC1 | N=C1CCS(=O)(=O)NCCON1 | 207.255 | 47.8159 | -0.80353 | 4 | 3 | 26 | 91.28 |
CC1NC1(C)S(=O)(=O)C#CC(C)=O | CC(=O)C#CS(=O)(=O)C1(C)NC1C | false | CC(C)CCC(C)(C)C1(C)CC1C | C1CN1 | 201.247 | 48.3795 | -0.341 | 4 | 1 | 24 | 73.15 |
CCCC(C)C#CCC1=CSC=C1 | CCCC(C)C#CCc1ccsc1 | false | CCCC(C)CCCC1CCCC1 | c1ccsc1 | 192.327 | 59.871 | 3.7302 | 1 | 0 | 29 | 0 |
CCN1C(=S)N(C)C(C)C1=CC=C | C=CC=C1C(C)N(C)C(=S)N1CC | false | CCCC1C(C)C(C)C(C)C1CC | C=C1CNC(=S)N1 | 196.319 | 60.483 | 1.997 | 1 | 0 | 29 | 6.48 |
CC1=NC=C(Cl)C(=CC1=NN)C#C | C#Cc1cc(=NN)c(C)ncc1Cl | false | CCC1CC(CC)C(C)CCC1C | N=c1ccccnc1 | 193.637 | 51.6694 | 0.79912 | 3 | 1 | 21 | 51.27 |
CCOS(=O)(=O)C1(CC#C)CC1N | C#CCC1(S(=O)(=O)OCC)CC1N | false | CCCC(C)(C)C1(CCC)CC1C | C1CC1 | 203.263 | 49.3192 | -0.1542 | 4 | 1 | 26 | 69.39 |
CC1(CC(NC1=O)=NN)S(O)(=O)=O | CC1(S(=O)(=O)O)CC(=NN)NC1=O | false | CCC1CC(C)C(C)(C(C)(C)C)C1 | N=C1CCC(=O)N1 | 207.211 | 44.3357 | -1.575 | 5 | 3 | 22 | 121.85 |
OCC(O)CC1=NSC=C1CC=O | O=CCc1csnc1CC(O)CO | false | CCCC1CCCC1CC(C)CC | c1cnsc1 | 201.247 | 48.6786 | -0.2198 | 5 | 2 | 24 | 70.42 |
CN(C)C1=CSC(=C1)C1OCC1N | CN(C)c1csc(C2OCC2N)c1 | false | CC(C)C1CCC(C2CCC2C)C1 | c1csc(C2CCO2)c1 | 198.291 | 55.3144 | 1.2127 | 4 | 1 | 27 | 38.49 |
CN=CN=C1NC(C)=C(S1)C1CN1 | CN=CN=c1[nH]c(C)c(C2CN2)s1 | false | CCCCC1CC(C)C(C2CC2)C1 | N=c1[nH]cc(C2CN2)s1 | 196.279 | 54.1294 | 0.58772 | 3 | 2 | 25 | 62.45 |
CC(CC1OCS1(=O)=O)=C(C)C#C | C#CC(C)=C(C)CC1OCS1(=O)=O | false | CCC(C)C(C)CC1CCC1(C)C | O=S1(=O)COC1 | 200.259 | 50.4838 | 1.0747 | 3 | 0 | 25 | 43.37 |
NC1=NC=C(Cl)C2=C1N(C2)C=NO | Nc1ncc(Cl)c2c1N(C=NO)C2 | false | CCCC1CC2C(C)CCC(C)C12 | c1cc2c(cn1)NC2 | 198.613 | 50.1209 | 1.0547 | 4 | 2 | 20 | 74.74 |
O=S1(=O)NN=CC11CC2CC(C2)C1 | O=S1(=O)NN=CC12CC1CC(C1)C2 | false | CC1(C)CCCC12CC1CC(C1)C2 | O=S1(=O)NN=CC12CC1CC(C1)C2 | 200.263 | 48.7265 | 0.464 | 3 | 1 | 25 | 58.53 |
CCCN(C)C(=S)N1CC1COC | CCCN(C)C(=S)N1CC1COC | true | CCCC(C)C(C)C1CC1CCC | C1CN1 | 202.323 | 57.889 | 0.9437 | 2 | 0 | 31 | 15.48 |
NC1=C2C(C=C1)C1OCC1S2(=O)=O | NC1=C2C(C=C1)C1OCC1S2(=O)=O | true | CC1CCC2C3CCC3C(C)(C)C12 | O=S1(=O)C2=CC=CC2C2OCC21 | 199.231 | 46.2912 | -0.4615 | 4 | 1 | 22 | 69.39 |
COS(=O)(=O)C1C2CCC1(O)C=C2 | COS(=O)(=O)C1C2C=CC1(O)CC2 | false | CCC(C)(C)C1C2CCC1(C)CC2 | C1=CC2CCC1C2 | 204.247 | 46.5306 | 0.0421 | 4 | 1 | 25 | 63.6 |
NN1C=NC2=C1C=C(N)C(O)=C2Cl | Nc1cc2c(ncn2N)c(Cl)c1O | false | CC1CC2C(C)CCC2C(C)C1C | c1ccc2[nH]cnc2c1 | 198.613 | 50.9706 | 0.6913 | 5 | 3 | 20 | 90.09 |
OCCC1OC2=C(SC(O)=C12)C#C | C#Cc1sc(O)c2c1OC2CCO | false | CCCC1CC2C(CC)CC(C)C12 | c1scc2c1CO2 | 196.227 | 48.9906 | 1.2509 | 4 | 2 | 21 | 49.69 |
CCNC(=S)NOCC(=O)N(C)C | CCNC(=S)NOCC(=O)N(C)C | true | CCCC(C)CCCC(C)C(C)C | 205.283 | 54.0564 | -0.5098 | 3 | 2 | 28 | 53.6 | |
NC1=CC2=C(S1)C1=C(C2)C(O)=CO1 | Nc1cc2c(s1)-c1occ(O)c1C2 | false | CC1CC2CC3C(C)CCC3C2C1 | c1cc2c(o1)-c1sccc1C2 | 193.227 | 50.9042 | 2.2001 | 4 | 2 | 20 | 59.39 |
CC1CCN(C=N)N(C)S(=O)(=O)O1 | CC1CCN(C=N)N(C)S(=O)(=O)O1 | true | CCC1CCC(C)CC(C)(C)C1C | O=S1(=O)NNCCCO1 | 207.255 | 47.3365 | -0.20413 | 4 | 1 | 26 | 73.7 |
CNC1C(OC=C)C=CCS1(=O)=O | C=COC1C=CCS(=O)(=O)C1NC | false | CCCC1CCCC(C)(C)C1CC | O=S1(=O)CC=CCC1 | 203.263 | 50.8445 | 0.0452 | 4 | 1 | 26 | 55.4 |
ON1CC2(CC2)NN=CCNC1=S | ON1CC2(CC2)NN=CCNC1=S | true | CC1CCCCCC2(CC2)CC1C | S=C1NCC=NNC2(CC2)CN1 | 200.267 | 52.6859 | -0.3263 | 4 | 3 | 25 | 59.89 |
CCC(C(=O)OC)C1=NC(C)=CS1 | CCC(C(=O)OC)c1nc(C)cs1 | false | CCC(C)C(CC)C1CCC(C)C1 | c1cscn1 | 199.275 | 51.899 | 2.11812 | 4 | 0 | 26 | 39.19 |
CC(C)=CN(C=O)C1=C(O)SC=N1 | CC(C)=CN(C=O)c1ncsc1O | false | CCC(CC(C)C)C1CCCC1C | c1cscn1 | 198.247 | 51.7528 | 1.7352 | 4 | 1 | 23 | 53.43 |
CC(C)=CCC1CN(O)C(=S)N1N | CC(C)=CCC1CN(O)C(=S)N1N | true | CC(C)CCC1CC(C)C(C)C1C | S=C1NCCN1 | 201.295 | 54.9529 | 0.8767 | 3 | 2 | 28 | 52.73 |
CC1=C2CC(ON2C=C1Cl)C=NO | Cc1c(Cl)cn2c1CC(C=NO)O2 | false | CCCC1CC2CC(C)C(C)C2C1 | c1cc2n(c1)OCC2 | 200.625 | 48.5295 | 1.26322 | 4 | 1 | 22 | 46.75 |
CN1C(=C)C=CN=C(N)CS1(=O)=O | C=C1C=CN=C(N)CS(=O)(=O)N1C | false | CC1CCCC(C)C(C)C(C)(C)C1 | C=C1C=CN=CCS(=O)(=O)N1 | 201.251 | 51.4522 | -0.3538 | 4 | 1 | 24 | 75.76 |
C1CN1C1COC2=CSN=C2C=C1 | C1=CC(N2CC2)COc2csnc21 | false | C1CC2CCC(C3CC3)CCC2C1 | C1=CC(N2CC2)COc2csnc21 | 194.259 | 52.004 | 1.2329 | 4 | 0 | 23 | 25.13 |
NC12CNC(C1)CCC1=C2SN=C1 | NC12CNC(CCc3cnsc31)C2 | false | CC12CCC(CCC3CCCC31)C2 | c1nsc2c1CCC1CC2CN1 | 195.291 | 52.7081 | 0.6052 | 4 | 2 | 26 | 50.94 |
S=C1NC=C2OCCC3(CO3)C2N1 | S=C1NC=C2OCCC3(CO3)C2N1 | true | CC1CCC2CCCC3(CC3)C2C1 | S=C1NC=C2OCCC3(CO3)C2N1 | 198.247 | 49.9924 | -0.1366 | 3 | 2 | 23 | 45.82 |
N=C1NS(=O)(=O)C2CCC(C#N)=C12 | N#CC1=C2C(=N)NS(=O)(=O)C2CC1 | false | CCC1CCC2C1C(C)CC2(C)C | N=C1NS(=O)(=O)C2CCC=C12 | 197.219 | 45.4432 | -0.12075 | 4 | 2 | 20 | 93.81 |
CNNS(=O)(=O)CCCC=CC=C | C=CC=CCCCS(=O)(=O)NNC | false | CCCCCCCC(C)(C)CCC | 204.295 | 54.5532 | 0.5626 | 3 | 2 | 29 | 58.2 | |
CC12CN(C1)C1(CS(=O)(=O)C21)C=O | CC12CN(C1)C1(C=O)CS(=O)(=O)C21 | false | CCC12CC(C)(C)C1C1(C)CC2C1 | O=S1(=O)CC2C1C1CN2C1 | 201.247 | 46.0498 | -0.9434 | 4 | 0 | 24 | 54.45 |
CC1=C(C=O)C(N=CN2CC2)=NS1 | Cc1snc(N=CN2CC2)c1C=O | false | CCC1C(C)CCC1CCC1CC1 | C(=Nc1ccsn1)N1CC1 | 195.247 | 51.9635 | 1.23942 | 4 | 0 | 22 | 45.33 |
ClC1=C(ON=C1N1C=NC=N1)C#C | C#Cc1onc(-n2cncn2)c1Cl | false | CCC1CCC(C2CCCC2)C1C | c1ncn(-c2ccon2)n1 | 194.581 | 44.365 | 0.89 | 5 | 0 | 16 | 56.74 |
CC1(C)CCCN(CS1(=O)=O)C=N | CC1(C)CCCN(C=N)CS1(=O)=O | false | CCC1CCCC(C)(C)C(C)(C)C1 | O=S1(=O)CCCCNC1 | 204.295 | 52.5895 | 0.84017 | 3 | 1 | 29 | 61.23 |
CC1CN=C2SNC=C2CN1N=C | C=NN1CC2=CNSC2=NCC1C | false | CCC1CC2CCCC2CCC1C | C1=C2CNCCN=C2SN1 | 196.279 | 56.8287 | 0.8399 | 5 | 1 | 25 | 39.99 |
CN1C(SC=C1C(N)=N)=NC(C)=O | CC(=O)N=c1scc(C(=N)N)n1C | false | CC(C)CC1CCC(C(C)C)C1C | N=c1[nH]ccs1 | 198.251 | 50.5501 | -0.18213 | 4 | 2 | 23 | 84.23 |
CC1CNC2(C)CC2CCS1(=O)=O | CC1CNC2(C)CC2CCS1(=O)=O | true | CC1CCC2(C)CC2CCC1(C)C | O=S1(=O)CCNC2CC2CC1 | 203.307 | 52.3805 | 0.5616 | 3 | 1 | 30 | 46.17 |
NCC(O)C1=NN(C2CC2)C(=O)S1 | NCC(O)c1nn(C2CC2)c(=O)s1 | false | CCC(C)C1CC(C)C(C2CC2)C1 | O=c1scnn1C1CC1 | 201.251 | 48.6592 | -0.3682 | 6 | 2 | 24 | 81.14 |
CNCC(C)OCCNS(C)(=O)=O | CNCC(C)OCCNS(C)(=O)=O | true | CCCC(C)CCCCC(C)(C)C | 210.299 | 52.1872 | -0.8399 | 4 | 2 | 31 | 67.43 | |
NC(=S)N(C1C(O)C1O)C(=O)C=C | C=CC(=O)N(C(N)=S)C1C(O)C1O | false | CCC(C)C(C(C)C)C1C(C)C1C | C1CC1 | 202.235 | 49.63 | -1.6514 | 4 | 3 | 23 | 86.79 |
OC(CC=CC1=NNC(=O)S1)C#C | C#CC(O)CC=Cc1n[nH]c(=O)s1 | false | CCC(C)CCCC1CCC(C)C1 | O=c1[nH]ncs1 | 196.231 | 51.2255 | 0.2288 | 4 | 2 | 21 | 65.98 |
CCCS(=O)(=O)OC=C1CN=CN1 | CCCS(=O)(=O)OC=C1CN=CN1 | true | CCCC(C)(C)CCC1CCCC1 | C=C1CN=CN1 | 204.251 | 49.7405 | 0.2157 | 5 | 1 | 25 | 67.76 |
CC1=CSC(CCC=CCCN)=C1 | Cc1csc(CCC=CCCN)c1 | false | CCCCCCCC1CCC(C)C1 | c1ccsc1 | 195.331 | 60.1884 | 2.89412 | 2 | 1 | 30 | 26.02 |
CC(O)=CC1=CSC(C2CN2)=C1C | CC(O)=Cc1csc(C2CN2)c1C | false | CC(C)CC1CCC(C2CC2)C1C | c1csc(C2CN2)c1 | 195.287 | 56.0795 | 2.61962 | 3 | 2 | 26 | 42.17 |
CN(C)N=COS(=O)(=O)CCCO | CN(C)N=COS(=O)(=O)CCCO | true | CCCCC(C)(C)CCCC(C)C | 210.255 | 48.7536 | -0.7799 | 6 | 1 | 27 | 79.2 | |
CNC(=S)NC1(C)CCC(O)C1=C | C=C1C(O)CCC1(C)NC(=S)NC | false | CCC(C)CC1(C)CCC(C)C1C | C=C1CCCC1 | 200.307 | 57.5792 | 0.5499 | 2 | 3 | 29 | 44.29 |
CC=C(C1NC1CC#C)S(C)(=O)=O | C#CCC1NC1C(=CC)S(C)(=O)=O | false | CCCC1CC1C(CC)C(C)(C)C | C1CN1 | 199.275 | 52.7625 | 0.2985 | 3 | 1 | 26 | 56.08 |
COC1=C(Cl)C(N)=CN2C=CN=C12 | COc1c(Cl)c(N)cn2ccnc12 | false | CCC1C(C)C(C)CC2CCCC21 | c1ccn2ccnc2c1 | 197.625 | 51.1664 | 1.5785 | 4 | 1 | 21 | 52.55 |
C=C(C=O)C1CNC=CS(=O)(=O)C1 | C=C(C=O)C1CNC=CS(=O)(=O)C1 | true | CCC(C)C1CCCCC(C)(C)C1 | O=S1(=O)C=CNCCC1 | 201.247 | 49.6235 | -0.1531 | 4 | 1 | 24 | 63.24 |
NCC1CN2C1C=CC1=CSC=C21 | NCC1CN2c3cscc3C=CC12 | false | CCC1CC2C3CCCC3CCC12 | C1=CC2CCN2c2cscc21 | 192.287 | 57.0314 | 1.5384 | 3 | 1 | 25 | 29.26 |
CCC1=C(Cl)C(N)=NC=C1OC=C | C=COc1cnc(N)c(Cl)c1CC | false | CCCC1CCC(C)C(C)C1CC | c1ccncc1 | 198.653 | 53.8624 | 2.4019 | 3 | 1 | 24 | 48.14 |
COS(=O)(=O)CN1CCCC1C=O | COS(=O)(=O)CN1CCCC1C=O | true | CCC1CCCC1CC(C)(C)CC | C1CCNC1 | 207.251 | 46.5878 | -0.4166 | 5 | 0 | 26 | 63.68 |
OC1C2NCC(C12)C1=C(O)SN=N1 | Oc1snnc1C1CNC2C(O)C12 | false | CC1CCCC1C1CCC2C(C)C21 | c1snnc1C1CNC2CC21 | 199.235 | 45.6023 | -0.7102 | 6 | 3 | 22 | 78.27 |
CCC1=CC2=NC(=NO)C(=O)N2S1 | CCC1=CC2=NC(=NO)C(=O)N2S1 | true | CCC1CC2CC(CC)C(C)C2C1 | N=C1N=C2C=CSN2C1=O | 197.219 | 49.4675 | 0.9705 | 4 | 1 | 20 | 65.26 |
CC#CCC1=C(C)SC(=C1)C1CN1 | CC#CCc1cc(C2CN2)sc1C | false | CCCCC1CC(C2CC2)CC1C | c1csc(C2CN2)c1 | 191.299 | 56.9537 | 2.26662 | 2 | 1 | 26 | 21.94 |
CCC1(C)C(CO)N=C2N=NSN12 | CCC1(C)C(CO)N=C2N=NSN21 | false | CCC1CC2CCCC2C1(C)CC | C1CN2SN=NC2=N1 | 200.267 | 51.2908 | 1.2166 | 6 | 1 | 25 | 60.55 |
CCC1(CNC1CO)S(=O)(=O)C=C | C=CS(=O)(=O)C1(CC)CNC1CO | false | CCC1CCC1(CC)C(C)(C)CC | C1CNC1 | 205.279 | 51.0153 | -0.3424 | 4 | 2 | 28 | 66.4 |
CCNC1=CC(Cl)=CC=C1C(C)=C | C=C(C)c1ccc(Cl)cc1NCC | false | CCCC1CC(C)CCC1C(C)C | c1ccccc1 | 195.693 | 60.3237 | 3.8049 | 1 | 1 | 27 | 12.03 |
CC1N(C)C2=C(CO)SC(C#N)=C12 | CC1c2c(C#N)sc(CO)c2N1C | false | CCC1CC(CC)C2C(C)C(C)C12 | c1scc2c1CN2 | 194.259 | 51.7748 | 1.62288 | 4 | 1 | 23 | 47.26 |
CNCC1=C(C(C)=NO)C(N)=NS1 | CNCc1snc(N)c1C(C)=NO | false | CCCC1CCC(C)C1C(C)CC | c1cnsc1 | 200.267 | 53.2876 | 0.6429 | 6 | 3 | 25 | 83.53 |
CC12CC1(CN)S(=O)(=O)NC2C#C | C#CC1NS(=O)(=O)C2(CN)CC12C | false | CCC1CC(C)(C)C2(CC)CC12C | O=S1(=O)NCC2CC21 | 200.263 | 49.1859 | -0.9713 | 3 | 2 | 25 | 72.19 |
CCC1CC(C)C2=CSC(NC)=C12 | CCC1CC(C)c2csc(NC)c21 | false | CCC1CCC2C(C)CC(CC)C12 | c1scc2c1CCC2 | 195.331 | 59.9297 | 3.7906 | 2 | 1 | 30 | 12.03 |
CC12CNC1C(N)=NC2S(C)(=O)=O | CC12CNC1C(N)=NC2S(C)(=O)=O | true | CC1CC(C(C)(C)C)C2(C)CCC12 | C1=NCC2CNC12 | 203.267 | 50.1519 | -1.294 | 5 | 2 | 26 | 84.55 |
N=C1N(SC=C1C=O)N=CC1CC1 | N=c1c(C=O)csn1N=CC1CC1 | false | CCC1CCC(CCC2CC2)C1C | N=c1ccsn1N=CC1CC1 | 195.247 | 50.1652 | 1.08547 | 5 | 1 | 22 | 58.21 |
CC1(C)CC2(COC2)ONS1(=O)=O | CC1(C)CC2(COC2)ONS1(=O)=O | true | CC1(C)CCC2(CCC2)CC1(C)C | O=S1(=O)CCC2(COC2)ON1 | 207.251 | 45.3865 | -0.2113 | 4 | 1 | 26 | 64.63 |
CC(CO)C1=C(N)SC(CN)=C1Cl | CC(CO)c1c(N)sc(CN)c1Cl | false | CCC(C)C1C(C)CC(CC)C1C | c1ccsc1 | 220.725 | 57.1336 | 1.5382 | 4 | 3 | 26 | 72.27 |
CN1CC(N)(C1C#C)C1=CSC=C1 | C#CC1N(C)CC1(N)c1ccsc1 | false | CCC1C(C)CC1(C)C1CCCC1 | c1cc(C2CNC2)cs1 | 192.287 | 55.4354 | 0.8493 | 3 | 1 | 25 | 29.26 |
O=C1COC1C=COS(=O)(=O)C#C | C#CS(=O)(=O)OC=CC1OCC1=O | false | CCC(C)(C)CCCC1CCC1C | O=C1COC1 | 202.187 | 42.7248 | -0.5949 | 5 | 0 | 19 | 69.67 |
CNC1=C(NC(C)=C1Cl)C(O)=CO | CNc1c(C(O)=CO)[nH]c(C)c1Cl | false | CCC(C)C1CC(C)C(C)C1CC | c1cc[nH]c1 | 202.641 | 53.321 | 2.43262 | 3 | 4 | 24 | 68.28 |
O=C(C#C)C12COCC(O1)S2(=O)=O | C#CC(=O)C12COCC(O1)S2(=O)=O | false | CCC(C)C12CCCC(C1)C2(C)C | O=S1(=O)C2COCC1O2 | 202.187 | 41.1828 | -1.3137 | 5 | 0 | 19 | 69.67 |
CCC(C(C#C)C(C)C)S(C)(=O)=O | C#CC(C(C)C)C(CC)S(C)(=O)=O | false | CCC(C(C)C)C(CC)C(C)(C)C | 202.319 | 56.0838 | 1.715 | 2 | 0 | 31 | 34.14 | |
CC1CN2C1CC(O)C=NNC2=S | CC1CN2C(=S)NN=CC(O)CC12 | false | CC1CCCC(C)C2CC(C)C2C1 | S=C1NN=CCCC2CCN12 | 199.279 | 54.5075 | -0.0684 | 3 | 2 | 26 | 47.86 |
OC1CNC(C1)S(=O)(=O)CCC=C | C=CCCS(=O)(=O)C1CC(O)CN1 | false | CCCCC(C)(C)C1CCC(C)C1 | C1CCNC1 | 205.279 | 51.0153 | -0.3424 | 4 | 2 | 28 | 66.4 |
CC1=CSC2=C1C(C)=C(C)C2C=C | C=CC1C(C)=C(C)c2c(C)csc21 | false | CCC1C(C)C(C)C2C(C)CCC12 | C1=Cc2ccsc2C1 | 190.311 | 60.262 | 4.13312 | 1 | 0 | 27 | 0 |
CN(N)C(=O)CC1=CC(=O)N(C)S1 | CN(N)C(=O)Cc1cc(=O)n(C)s1 | false | CC(C)C(C)CC1CC(C)C(C)C1 | O=c1ccs[nH]1 | 201.251 | 50.2214 | -0.6786 | 5 | 1 | 24 | 68.33 |
CC1=CCC(C)(N)CC1NC(N)=S | CC1=CCC(C)(N)CC1NC(N)=S | true | CC(C)CC1CC(C)(C)CCC1C | C1=CCCCC1 | 199.323 | 59.2925 | 0.6457 | 2 | 3 | 30 | 64.07 |
CNC1(C)CNCC2NC1S2(=O)=O | CNC1(C)CNCC2NC1S2(=O)=O | true | CCC1(C)CCCC2CC1C2(C)C | O=S1(=O)C2CCNCC1N2 | 205.283 | 49.9659 | -1.7621 | 5 | 3 | 28 | 70.23 |
CC1OC=C(C#C)C(C=C)S1(=O)=O | C#CC1=COC(C)S(=O)(=O)C1C=C | false | CCC1CCC(C)C(C)(C)C1CC | O=S1(=O)CC=COC1 | 198.243 | 50.3678 | 0.8491 | 3 | 0 | 23 | 43.37 |
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