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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC=C(CC#C)OC(=O)S(O)(=O)=O | C#CCC(=CC)OC(=O)S(=O)(=O)O | false | CCCC(CC)CC(C)C(C)(C)C | 204.203 | 45.2366 | 0.9379 | 4 | 1 | 21 | 80.67 | |
CCCOC1CCN(C1)C(=S)NC | CCCOC1CCN(C(=S)NC)C1 | false | CCCCC1CCC(C(C)CC)C1 | C1CCNC1 | 202.323 | 57.8787 | 0.9916 | 2 | 1 | 31 | 24.5 |
CC=CC(=C)C1=C(C)C(C)=C(N)S1 | C=C(C=CC)c1sc(N)c(C)c1C | false | CCCC(C)C1CC(C)C(C)C1C | c1ccsc1 | 193.315 | 62.0534 | 3.53644 | 2 | 1 | 28 | 26.02 |
CC(C=C)C1=C2C=C(C)NC2=CS1 | C=CC(C)c1scc2[nH]c(C)cc12 | false | CCC(C)C1CCC2CC(C)CC21 | c1cc2cscc2[nH]1 | 191.299 | 59.5247 | 3.82732 | 1 | 1 | 26 | 15.79 |
CCC(C)=CC12CCC1NC(=S)N2 | CCC(C)=CC12CCC1NC(=S)N2 | true | CCC(C)CC12CCC1CC(C)C2 | S=C1NC2CCC2N1 | 196.319 | 58.6704 | 1.7216 | 1 | 2 | 29 | 24.06 |
COC(OC)C(N)C1=NC(C)=NS1 | COC(OC)C(N)c1nc(C)ns1 | false | CCC(CC)C(C)C1CCC(C)C1 | c1ncsn1 | 203.267 | 49.3804 | 0.46522 | 6 | 1 | 26 | 70.26 |
COC1=C(N)C(C)=C2COC2=C1Cl | COc1c(N)c(C)c2c(c1Cl)OC2 | false | CCC1C(C)C(C)C2CCC2C1C | c1ccc2c(c1)CO2 | 199.637 | 51.4854 | 2.13162 | 3 | 1 | 23 | 44.48 |
CCNCC(NC)=CS(=O)(=O)CC | CCNCC(=CS(=O)(=O)CC)NC | false | CCCCC(CC)CC(C)(C)CC | 206.311 | 55.1472 | 0.0914 | 4 | 2 | 31 | 58.2 | |
CC(C)NN(C=N)C1=C(C)SN=C1 | Cc1sncc1N(C=N)NC(C)C | false | CCC(CC(C)C)C1CCCC1C | c1cnsc1 | 198.295 | 56.3854 | 1.77799 | 4 | 2 | 27 | 52.01 |
O=S1(=O)CC=C2CC3NC3C12C#C | C#CC12C(=CCS1(=O)=O)CC1NC12 | false | CCC12C(CCC1(C)C)CC1CC12 | O=S1(=O)CC=C2CC3NC3C21 | 195.243 | 48.7625 | -0.5427 | 3 | 1 | 22 | 56.08 |
NCCN1C=C(OC=C)C(Cl)=C1O | C=COc1cn(CCN)c(O)c1Cl | false | CCCC1CC(CCC)C(C)C1C | c1cc[nH]c1 | 202.641 | 50.9862 | 1.3281 | 4 | 2 | 24 | 60.41 |
CNC1C(O)C1C1=C(Cl)C(Cl)=CS1 | CNC1C(O)C1c1scc(Cl)c1Cl | false | CCC1C(C)C1C1CCC(C)C1C | c1csc(C2CC2)c1 | 238.139 | 55.9345 | 2.101 | 3 | 2 | 22 | 32.26 |
CNC1(C)CC(N)(C1)S(=O)(=O)NC | CNC1(C)CC(N)(S(=O)(=O)NC)C1 | false | CCC1(C)CC(C)(C(C)(C)CC)C1 | C1CCC1 | 207.299 | 51.5966 | -1.0375 | 4 | 3 | 30 | 84.22 |
CC1=C2C3CC(N)(CO3)C2=C(O)S1 | Cc1sc(O)c2c1C1CC2(N)CO1 | false | CC1CC(C)C2C1C1CCC2(C)C1 | c1scc2c1C1COC2C1 | 197.259 | 49.8962 | 1.39112 | 4 | 2 | 24 | 55.48 |
COCC=C(C)NC(=S)N(O)C=C | C=CN(O)C(=S)NC(C)=CCOC | false | CCCCC(C)CC(C)C(C)CC | 202.279 | 55.1892 | 1.2458 | 3 | 2 | 27 | 44.73 | |
N=CNOCC1=CC(=O)S(=O)(=O)N1 | N=CNOCC1=CC(=O)S(=O)(=O)N1 | true | CCCCCC1CC(C)C(C)(C)C1 | O=C1C=CNS1(=O)=O | 205.195 | 43.0169 | -1.54183 | 5 | 3 | 20 | 108.35 |
CC1C(O)CCC1S(=O)(=O)C=NO | CC1C(O)CCC1S(=O)(=O)C=NO | true | CCCC(C)(C)C1CCC(C)C1C | C1CCCC1 | 207.251 | 47.3911 | -0.0219 | 5 | 2 | 26 | 86.96 |
CC1=NN=C(C=C)C2=NSC=C2N1 | C=CC1=NN=C(C)Nc2csnc21 | false | CCC1CCC(C)CC2CCCC12 | C1=NN=Cc2nscc2N1 | 192.247 | 55.5797 | 1.8771 | 5 | 1 | 21 | 49.64 |
CC1(C)NCC11NS(=O)(=O)NC1=C | C=C1NS(=O)(=O)NC12CNC2(C)C | false | CC1CC(C)(C)CC12CCC2(C)C | C=C1NS(=O)(=O)NC12CNC2 | 203.267 | 49.1439 | -0.9417 | 3 | 3 | 26 | 70.23 |
NNC(=S)NN=C(C#C)C#CCO | C#CC(C#CCO)=NNC(=S)NN | false | CCCCC(CC)CCC(C)CC | 196.235 | 54.1866 | -1.6909 | 4 | 4 | 21 | 82.67 | |
CNN=CN1C=CC(C)CS1(=O)=O | CNN=CN1C=CC(C)CS1(=O)=O | true | CCCCC1CCC(C)CC1(C)C | O=S1(=O)CCC=CN1 | 203.267 | 51.4815 | -0.0557 | 4 | 1 | 26 | 61.77 |
O1C=NN=CC2=C1C1=C(SC=N1)S2 | C1=NN=Cc2sc3scnc3c2O1 | false | C1CCC2CC3CCCC3C2CC1 | C1=NN=Cc2sc3scnc3c2O1 | 209.255 | 54.211 | 2.1124 | 6 | 0 | 16 | 46.84 |
NS(=O)(=O)C1=CCC(=O)C(=N)NC1 | N=C1NCC(S(N)(=O)=O)=CCC1=O | false | CC1CCC(C(C)(C)C)CCC1C | N=C1NCC=CCC1=O | 203.223 | 46.5436 | -1.30153 | 4 | 3 | 22 | 113.11 |
CCC=CC1CN=C2SNC(=O)N12 | CCC=CC1CN=C2SNC(=O)N21 | false | CCCCC1CCC2CCC(C)C12 | O=C1NSC2=NCCN12 | 197.263 | 53.4827 | 1.3642 | 3 | 1 | 24 | 44.7 |
OS(=O)(=O)C1=C(C#C)C(=C)OC=C1 | C#CC1=C(S(=O)(=O)O)C=COC1=C | false | CCC1C(C)CCCC1C(C)(C)C | C=C1C=CC=CO1 | 198.199 | 46.7726 | 0.8191 | 3 | 1 | 19 | 63.6 |
O=COC=CS(=O)(=O)C(C=O)C#C | C#CC(C=O)S(=O)(=O)C=COC=O | false | CCCCCC(C)(C)C(CC)CC | 202.187 | 43.8938 | -0.7539 | 5 | 0 | 19 | 77.51 | |
OC1CCC=CC2=C(N=NS2)C1=C | C=C1c2nnsc2C=CCCC1O | false | CC1CCCCC2CCCC2C1C | C=C1CCCC=Cc2snnc21 | 194.259 | 53.2178 | 1.7192 | 4 | 1 | 23 | 46.01 |
CS(=O)(=O)C1N=CC=C2NNCC12 | CS(=O)(=O)C1N=CC=C2NNCC21 | false | CC(C)(C)C1CCCC2CCCC21 | C1=NCC2CNNC2=C1 | 201.251 | 49.8352 | -0.9506 | 5 | 2 | 24 | 70.56 |
CC1=CSC2=C1OC1=CNC(=N)C21 | Cc1csc2c1OC1=CNC(=N)C12 | false | CC1CCC2C1CC1CCC(C)C12 | N=C1NC=C2Oc3ccsc3C12 | 192.243 | 51.3704 | 1.95439 | 3 | 2 | 21 | 45.11 |
CS(=O)(=O)CC1C2CC2CC1C#C | C#CC1CC2CC2C1CS(C)(=O)=O | false | CCC1CC2CC2C1CC(C)(C)C | C1CC2CC2C1 | 198.287 | 51.7378 | 0.9364 | 2 | 0 | 27 | 34.14 |
CCC1NC1C(NC)=CS(C)(=O)=O | CCC1NC1C(=CS(C)(=O)=O)NC | false | CCC1CC1C(CC)CC(C)(C)C | C1CN1 | 204.295 | 52.9892 | -0.1578 | 4 | 2 | 29 | 68.11 |
CN(C)NC1=NN=CC2=CSC=C12 | CN(C)Nc1nncc2cscc12 | false | CC(C)CC1CCCC2CCCC21 | c1nncc2cscc12 | 194.263 | 54.7247 | 1.5798 | 5 | 1 | 23 | 41.05 |
ON=C1NC2C3C2S(=O)(=O)C(O)C13 | O=S1(=O)C(O)C2C(=NO)NC3C2C31 | false | CCC1CC2C3C1C(C)C(C)(C)C23 | N=C1NC2C3C1CS(=O)(=O)C23 | 204.207 | 41.8398 | -1.8927 | 5 | 3 | 21 | 98.99 |
CNC(CCC(N)=N)S(=O)(=O)CO | CNC(CCC(=N)N)S(=O)(=O)CO | false | CCC(CCC(C)C)C(C)(C)CC | 209.271 | 50.0014 | -1.38733 | 5 | 4 | 28 | 116.27 | |
COCS(=O)(=O)C=CN=C(N)C#N | COCS(=O)(=O)C=CN=C(N)C#N | true | CCCC(C)(C)CCCC(C)CC | 203.223 | 47.1712 | -0.64292 | 5 | 1 | 22 | 105.54 | |
COC1=NCC2N1NC1=CSN=C21 | COC1=NCC2c3nscc3NN12 | false | CCC1CCC2C3CCCC3CC12 | C1=NCC2c3nscc3NN12 | 196.235 | 49.6277 | 0.8427 | 6 | 1 | 21 | 49.75 |
OC1CCON(C=C)C(=S)NC=C1 | C=CN1OCCC(O)C=CNC1=S | false | CCC1CCCC(C)CCCC1C | S=C1NC=CCCCON1 | 200.263 | 53.4855 | 0.5163 | 3 | 2 | 25 | 44.73 |
ClC1=C(OCC=C)C(=N)ONC1=O | C=CCOc1c(Cl)c(=O)[nH]oc1=N | false | CCCCC1C(C)CCC(C)C1C | N=c1ccc(=O)[nH]o1 | 202.597 | 45.8854 | 0.66557 | 4 | 2 | 20 | 79.08 |
CC1(C)CC(O)CC2=C(N1)N=NS2 | CC1(C)CC(O)Cc2snnc2N1 | false | CC1CC2CCCC2CC(C)(C)C1 | C1CCc2snnc2NC1 | 199.279 | 51.9385 | 1.0357 | 5 | 2 | 26 | 58.04 |
CC1=C(SNC1=O)C1OCC2NC12 | Cc1c(C2OCC3NC32)s[nH]c1=O | false | CC1CCC(C2CCC3CC32)C1C | O=c1cc(C2OCC3NC32)s[nH]1 | 198.247 | 49.0814 | 0.15652 | 4 | 2 | 23 | 64.03 |
CN(C=O)N1C=C(Cl)C(CC#N)=C1 | CN(C=O)n1cc(Cl)c(CC#N)c1 | false | CCCC1CC(C(C)CC)CC1C | c1cc[nH]c1 | 197.625 | 48.964 | 0.93178 | 3 | 0 | 21 | 49.03 |
CC(=NN)C(=C)C1=C(O)N=C(C)S1 | C=C(C(C)=NN)c1sc(C)nc1O | false | CCC(C)C(C)C1CC(C)CC1C | c1cscn1 | 197.263 | 54.8462 | 1.50492 | 5 | 2 | 24 | 71.5 |
CCCNCC12CN1C(=S)N(N)C2 | CCCNCC12CN(N)C(=S)N1C2 | false | CCCCCC12CC(C)C(C)C1C2 | S=C1NCC2CN12 | 200.311 | 56.0891 | -0.4854 | 3 | 2 | 29 | 44.3 |
CN1CCOC2=C(O)SC(C)=C2C1 | Cc1sc(O)c2c1CN(C)CCO2 | false | CC1CCCC2C(C)CC(C)C2C1 | c1scc2c1CNCCO2 | 199.275 | 52.5498 | 1.58632 | 4 | 1 | 26 | 32.7 |
CC=C(C)C1=C(CC2CO2)SN=N1 | CC=C(C)c1nnsc1CC1CO1 | false | CCC(C)C1CCCC1CC1CC1 | c1nnsc1CC1CO1 | 196.275 | 52.678 | 1.9026 | 4 | 0 | 25 | 38.31 |
OC1=C(Cl)C=C2N1N=CNC21CC1 | Oc1c(Cl)cc2n1N=CNC21CC1 | false | CC1CC2C(CCCC23CC3)C1C | C1=Nn2cccc2C2(CC2)N1 | 197.625 | 49.0445 | 1.2308 | 4 | 2 | 21 | 49.55 |
CC(C)C1=C(Cl)C(=O)N(N1)C(C)=C | C=C(C)n1[nH]c(C(C)C)c(Cl)c1=O | false | CC(C)C1CC(C(C)C)C(C)C1C | O=c1cc[nH][nH]1 | 200.669 | 55.1557 | 2.4438 | 2 | 1 | 26 | 37.79 |
CC1(CCC1O)N(C=C)C(=S)NN | C=CN(C(=S)NN)C1(C)CCC1O | false | CCC(C)C(CC)C1(C)CCC1C | C1CCC1 | 201.295 | 55.6029 | 0.0935 | 3 | 3 | 28 | 61.52 |
CCOC1C2C=C(OC)C1S2(=O)=O | CCOC1C2C=C(OC)C1S2(=O)=O | true | CCCC1C2CC(CC)C1C2(C)C | O=S1(=O)C2C=CC1C2 | 204.247 | 47.0018 | 0.101 | 4 | 0 | 25 | 52.6 |
NC(=S)N1SC(=O)C=C1C=CC=C | C=CC=Cc1cc(=O)sn1C(N)=S | false | CCCCC1CC(C)CC1C(C)C | O=c1cc[nH]s1 | 212.299 | 59.9934 | 1.2007 | 4 | 1 | 21 | 48.02 |
OC12CNCC11CC3=CSC=C3C21 | OC12CNCC13Cc1cscc1C23 | false | CC12CCCC13CC1CCCC1C23 | c1scc2c1CC13CNCC1C23 | 193.271 | 51.0165 | 0.7221 | 3 | 2 | 24 | 32.26 |
CC1=C(SC2=C1CN(O)C2=N)C=O | Cc1c(C=O)sc2c1CN(O)C2=N | false | CCC1CC2C(C)C(C)CC2C1C | N=C1NCc2ccsc21 | 196.231 | 48.6017 | 1.39919 | 4 | 2 | 21 | 64.39 |
CCC1=NSC(=C1N)C1(C)CCO1 | CCc1nsc(C2(C)CCO2)c1N | false | CCC1CCC(C2(C)CCC2)C1C | c1cc(C2CCO2)sn1 | 198.291 | 53.8254 | 1.9232 | 4 | 1 | 27 | 48.14 |
CN=CN1CC(C)NN(C=O)C1=S | CN=CN1CC(C)NN(C=O)C1=S | true | CCCC1CC(C)CC(CC)C1C | S=C1NCCNN1 | 200.267 | 54.2207 | -0.4035 | 4 | 1 | 25 | 47.94 |
CNN=CC1=C(SN=C1)C=CCN | CNN=Cc1cnsc1C=CCN | false | CCCCC1CCCC1CCCC | c1cnsc1 | 196.279 | 56.8561 | 0.6683 | 5 | 2 | 25 | 63.3 |
COC(=N)N(CC#N)C(=S)N1CC1 | COC(=N)N(CC#N)C(=S)N1CC1 | true | CCCC(C(C)CC)C(C)C1CC1 | C1CN1 | 198.251 | 51.2257 | -0.00635 | 4 | 1 | 23 | 63.12 |
CC1NCC2C3=C(N=CS3)C3NC123 | CC1NCC2c3scnc3C3NC123 | false | CC1CCC2C3CCCC3C3CC123 | c1nc2c(s1)C1CNCC13NC23 | 193.275 | 50.9274 | 0.6151 | 4 | 2 | 24 | 46.86 |
C=CC1=CC(OC=NNC=N)=NS1 | C=Cc1cc(OC=NNC=N)ns1 | false | CCCCCCC1CCC(CC)C1 | c1cnsc1 | 196.235 | 53.2444 | 1.30487 | 5 | 2 | 21 | 70.36 |
OC1CS(=O)(=O)C2(CCC1C2)C#C | C#CC12CCC(C1)C(O)CS2(=O)=O | false | CCC12CCC(C1)C(C)CC2(C)C | O=S1(=O)CCC2CCC1C2 | 200.259 | 48.6986 | -0.0522 | 3 | 1 | 25 | 54.37 |
CON=C(C)OC1=CC(C=O)=NS1 | CON=C(C)Oc1cc(C=O)ns1 | false | CCCC(C)CC1CCC(CC)C1 | c1cnsc1 | 200.219 | 48.2475 | 1.3142 | 6 | 0 | 21 | 60.78 |
CCN1NC(=O)CC2=C1SC(=O)N2 | CCN1NC(=O)Cc2[nH]c(=O)sc21 | false | CCC1CC(C)CC2CC(C)CC12 | O=C1Cc2[nH]c(=O)sc2NN1 | 199.235 | 49.8064 | -0.15 | 4 | 2 | 22 | 65.2 |
CCC1N(N=CC1=C)C(=S)NC=N | C=C1C=NN(C(=S)NC=N)C1CC | false | CCCC(C)C1CCC(C)C1CC | C=C1C=NNC1 | 196.279 | 58.0674 | 1.10417 | 3 | 2 | 25 | 51.48 |
CN1C2=CSC=C2C(=O)N=C1C#C | C#Cc1nc(=O)c2cscc2n1C | false | CCC1CC(C)C2CCCC2C1C | O=c1nc[nH]c2cscc12 | 190.227 | 52.796 | 0.9763 | 4 | 0 | 19 | 34.89 |
CC1C(CNC(N)=S)C1N1CCC1 | CC1C(CNC(N)=S)C1N1CCC1 | true | CC(C)CCC1C(C)C1C1CCC1 | C1CN(C2CC2)C1 | 199.323 | 57.4201 | 0.1598 | 2 | 2 | 30 | 41.29 |
CC(C(C)=C)S(=O)(=O)CCOC=O | C=C(C)C(C)S(=O)(=O)CCOC=O | false | CCCCCC(C)(C)C(C)C(C)C | 206.263 | 50.0788 | 0.5388 | 4 | 0 | 27 | 60.44 | |
NC(=O)NCCC1=CC(C=O)=CS1 | NC(=O)NCCc1cc(C=O)cs1 | false | CCC1CCC(CCCC(C)C)C1 | c1ccsc1 | 198.247 | 50.9966 | 0.7714 | 3 | 2 | 23 | 72.19 |
O=S1(=O)C(NC=C1C1CO1)=CC#N | N#CC=C1NC=C(C2CO2)S1(=O)=O | false | CCCC1CCC(C2CC2)C1(C)C | C=C1NC=C(C2CO2)S1(=O)=O | 198.203 | 43.5745 | -0.39042 | 5 | 1 | 19 | 82.49 |
CCCNNS(=O)(=O)CC1NC1C | CCCNNS(=O)(=O)CC1NC1C | true | CCCCCC(C)(C)CC1CC1C | C1CN1 | 207.299 | 51.6019 | -0.8193 | 4 | 3 | 30 | 80.14 |
C=CCOC1OC=CC2=NSN=C12 | C=CCOC1OC=Cc2nsnc21 | false | CCCCC1CCCC2CCCC12 | C1=Cc2nsnc2CO1 | 196.231 | 48.918 | 1.7402 | 5 | 0 | 21 | 44.24 |
CC1(CCC2NS(=O)(=O)C12)ON=C | C=NOC1(C)CCC2NS(=O)(=O)C21 | false | CCCC1(C)CCC2CC(C)(C)C21 | O=S1(=O)NC2CCCC21 | 204.251 | 47.9045 | -0.1587 | 4 | 1 | 25 | 67.76 |
CNC(=S)N(C=C)C(C=O)=CC#C | C#CC=C(C=O)N(C=C)C(=S)NC | false | CCCC(CC)C(CC)C(C)CC | 194.259 | 56.6737 | 0.6522 | 2 | 1 | 23 | 32.34 | |
CC(=N)NC(=CC#C)C1=CC=CS1 | C#CC=C(NC(C)=N)c1cccs1 | false | CCCC(CC(C)C)C1CCCC1 | c1ccsc1 | 190.271 | 57.6654 | 2.30897 | 2 | 2 | 23 | 35.88 |
CC(=C)C(ON=CS(C)(=O)=O)C=C | C=CC(ON=CS(C)(=O)=O)C(=C)C | false | CCC(CCCC(C)(C)C)C(C)C | 203.263 | 53.2198 | 1.1216 | 4 | 0 | 26 | 55.73 | |
CC=CC(C)N(N=C)S(=O)(=O)NO | C=NN(C(C)C=CC)S(=O)(=O)NO | false | CCCC(C)C(CC)C(C)(C)CC | 207.255 | 49.506 | 0.0922 | 4 | 2 | 26 | 82 | |
COS(=O)(=O)C1=COC2C(C)NC12 | COS(=O)(=O)C1=COC2C(C)NC12 | true | CCC(C)(C)C1CCC2C(C)CC21 | C1=CC2NCC2O1 | 205.235 | 45.2705 | -0.4369 | 5 | 1 | 24 | 64.63 |
NC(=O)NCCCNS(=O)(=O)C#N | N#CS(=O)(=O)NCCCNC(N)=O | false | CCC(C)(C)CCCCCC(C)C | 206.227 | 44.7386 | -1.55472 | 4 | 3 | 23 | 125.08 | |
CCC12CCCN1S(=O)(=O)CCC2 | CCC12CCCN1S(=O)(=O)CCC2 | true | CCC12CCCC1C(C)(C)CCC2 | O=S1(=O)CCCC2CCCN21 | 203.307 | 51.9828 | 1.3546 | 2 | 0 | 30 | 37.38 |
CC1C2CN(CC12)C1=NN=C(N)S1 | CC1C2CN(c3nnc(N)s3)CC12 | false | CC1CCC(C2CC3C(C)C3C2)C1 | c1nnc(N2CC3CC3C2)s1 | 196.279 | 52.6784 | 0.8224 | 5 | 1 | 25 | 55.04 |
CCC1(CCN1)C=NNC(=S)NO | CCC1(C=NNC(=S)NO)CCN1 | false | CCC(C)CCCC1(CC)CCC1 | C1CNC1 | 202.283 | 54.7896 | -0.0324 | 4 | 4 | 27 | 68.68 |
CNC1=NSC(NC)=C1C(C)(C)C | CNc1nsc(NC)c1C(C)(C)C | false | CCC1CCC(CC)C1C(C)(C)C | c1cnsc1 | 199.323 | 59.9074 | 2.524 | 4 | 2 | 30 | 36.95 |
CC(COC=C)NC(=S)NC(N)=O | C=COCC(C)NC(=S)NC(N)=O | false | CCCCC(C)CC(C)CC(C)C | 203.267 | 54.0638 | 0.0778 | 3 | 3 | 26 | 76.38 | |
O=S(=O)(OCC=COCC#C)C#C | C#CCOC=CCOS(=O)(=O)C#C | false | CCCCCCCCC(C)(C)CC | 200.215 | 47.6298 | 0.087 | 4 | 0 | 21 | 52.6 | |
CCS(=O)(=O)N(C)C(C#N)=C(C)C | CCS(=O)(=O)N(C)C(C#N)=C(C)C | true | CCC(C(C)C)C(C)C(C)(C)CC | 202.279 | 51.2108 | 1.08538 | 3 | 0 | 27 | 61.17 | |
CC1=COC2C3CN(NC123)C(N)=S | CC1=COC2C3CN(C(N)=S)NC132 | false | CC(C)C1CC2C3CCC(C)C32C1 | C1=CC23NNCC2C3O1 | 197.263 | 51.4781 | -0.2786 | 3 | 2 | 24 | 50.52 |
CCNC(=S)N(C=NCC)N(C)C | CCN=CN(C(=S)NCC)N(C)C | false | CCCCC(C(C)C)C(C)CCC | 202.327 | 60.8337 | 0.7076 | 3 | 1 | 31 | 30.87 | |
CC1NCC(=NN)C2=C1SN=C2C | Cc1nsc2c1C(=NN)CNC2C | false | CCC1CCC(C)C2CCC(C)C12 | N=C1CNCc2sncc21 | 196.279 | 53.9931 | 0.77852 | 5 | 2 | 25 | 63.3 |
CC(C=O)C(C)N1SC(=O)NC1=O | CC(C=O)C(C)n1sc(=O)[nH]c1=O | false | CCC(C)C(C)C1CC(C)CC1C | O=c1[nH]sc(=O)[nH]1 | 202.235 | 49.1387 | -0.0059 | 5 | 1 | 23 | 71.93 |
OS(=O)(=O)C1(NCCC11CN1)C#C | C#CC1(S(=O)(=O)O)NCCC12CN2 | false | CCC1(C(C)(C)C)CCCC12CC2 | C1CC2(CN1)CN2 | 202.235 | 46.466 | -1.461 | 4 | 3 | 23 | 88.34 |
CC1(OCC2=CSC=C12)C=CC=O | CC1(C=CC=O)OCc2cscc21 | false | CCCCC1(C)CCC2CCCC21 | c1scc2c1COC2 | 194.255 | 51.664 | 2.2486 | 3 | 0 | 23 | 26.3 |
CC(CN)C1(N)CNS(=O)(=O)OC1 | CC(CN)C1(N)CNS(=O)(=O)OC1 | true | CCC(C)C1(C)CCC(C)(C)CC1 | O=S1(=O)NCCCO1 | 209.271 | 48.0113 | -1.8567 | 5 | 3 | 28 | 107.44 |
CC1=C2NC(CNCC#C)C2=NS1 | C#CCNCC1Nc2c1nsc2C | false | CCCCCC1CC2C(C)CCC12 | c1snc2c1NC2 | 193.275 | 54.9174 | 1.14092 | 4 | 2 | 24 | 36.95 |
CCC(=O)C(NC)S(=O)(=O)C1CC1 | CCC(=O)C(NC)S(=O)(=O)C1CC1 | true | CCC(C)C(CC)C(C)(C)C1CC1 | C1CC1 | 205.279 | 50.0875 | 0.0882 | 4 | 1 | 28 | 63.24 |
CC#CC1=C2CC(C)C(C)C2=NS1 | CC#Cc1snc2c1CC(C)C2C | false | CCCC1CCC2C(C)C(C)CC12 | c1snc2c1CCC2 | 191.299 | 55.949 | 2.8102 | 2 | 0 | 26 | 12.89 |
CC(O)C=CCC1=CN=NC=C1Cl | CC(O)C=CCc1cnncc1Cl | false | CC(C)CCCC1CCCCC1C | c1ccnnc1 | 198.653 | 51.5668 | 1.6095 | 3 | 1 | 24 | 46.01 |
O=C1CS(=O)(=O)N2N=CCC2CO1 | O=C1CS(=O)(=O)N2N=CCC2CO1 | true | CC1CCC2CCCC2C(C)(C)C1 | O=C1CS(=O)(=O)N2N=CCC2CO1 | 204.207 | 43.4818 | -1.0669 | 5 | 0 | 21 | 76.04 |
CC1(C)C(CS(=O)(=O)C11CC1)C=C | C=CC1CS(=O)(=O)C2(CC2)C1(C)C | false | CCC1CC(C)(C)C2(CC2)C1(C)C | O=S1(=O)CCCC12CC2 | 200.303 | 53.2198 | 1.7758 | 2 | 0 | 29 | 34.14 |
ClC1=C2ON=C(N=C2ON=C1)C#C | C#CC1=NOC2=C(Cl)C=NOC2=N1 | false | CCC1CCC2C(C)CCCC2C1 | C1=NOC2=CC=NOC2=N1 | 195.565 | 47.244 | 0.8282 | 5 | 0 | 15 | 55.54 |
CNC1=CC2=C(S1)C(=O)NC(=N)N2 | CNc1cc2[nH]c(=N)[nH]c(=O)c2s1 | false | CCC1CC2CC(C)CC(C)C2C1 | N=c1[nH]c(=O)c2sccc2[nH]1 | 196.235 | 52.1978 | 0.43887 | 4 | 4 | 21 | 84.53 |
C1CC2NCC3=NSC=C3C=C2O1 | C1=C2OCCC2NCc2nscc21 | false | C1CC2CCC3CCCC3CC2C1 | C1=C2OCCC2NCc2nscc21 | 194.259 | 51.2877 | 1.3761 | 4 | 1 | 23 | 34.15 |
CCC(CO)C=C1CCS(=O)(=O)O1 | CCC(C=C1CCS(=O)(=O)O1)CO | false | CCC(CC)CC1CCC(C)(C)C1 | C=C1CCS(=O)(=O)O1 | 206.263 | 48.4386 | 0.6389 | 4 | 1 | 27 | 63.6 |
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