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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
O=CC(C#C)=C1NC2=C(O1)C=CS2 | C#CC(C=O)=C1Nc2sccc2O1 | false | CCC(CC)C1CC2CCCC2C1 | C=C1Nc2sccc2O1 | 191.211 | 50.4927 | 1.5961 | 4 | 1 | 18 | 38.33 |
CN1C=C(CC2=CSC(N)=N2)C=N1 | Cn1cc(Cc2csc(N)n2)cn1 | false | CC1CCC(CC2CCC(C)C2)C1 | c1nc(Cc2cn[nH]c2)cs1 | 194.263 | 52.5404 | 1.0496 | 5 | 1 | 23 | 56.73 |
CS(=O)(=O)CCC1=NOC(CO)=C1 | CS(=O)(=O)CCc1cc(CO)on1 | false | CCC1CCC(CCC(C)(C)C)C1 | c1cnoc1 | 205.235 | 45.8406 | -0.246 | 5 | 1 | 24 | 80.4 |
CC=COC1=CN=C(CC(C)=O)S1 | CC=COc1cnc(CC(C)=O)s1 | false | CCCCC1CCC(CC(C)C)C1 | c1cscn1 | 197.259 | 51.941 | 2.187 | 4 | 0 | 24 | 39.19 |
CC=CCC1=NC2=C(CN2)C=C1Cl | CC=CCc1nc2c(cc1Cl)CN2 | false | CCCCC1CC2CCC2CC1C | c1cnc2c(c1)CN2 | 194.665 | 55.0917 | 2.7791 | 2 | 1 | 24 | 24.92 |
CC1(C)CC2OC3=NSC(=N)N3C12 | CC1(C)CC2Oc3nsc(=N)n3C21 | false | CC1CCC2CC3CC(C)(C)C3C12 | N=c1snc2n1C1CCC1O2 | 197.263 | 47.8097 | 1.15607 | 5 | 1 | 24 | 50.9 |
CN(CCC1=NSC=C1C)NC=N | Cc1csnc1CCN(C)NC=N | false | CCCC(C)CCC1CCCC1C | c1cnsc1 | 198.295 | 55.1044 | 1.03749 | 4 | 2 | 27 | 52.01 |
OC1CCC2=C(O)SC(O)=C2NC1 | Oc1sc(O)c2c1CCC(O)CN2 | false | CC1CCC2C(C)CC(C)C2CC1 | c1scc2c1CCCCN2 | 201.247 | 50.4661 | 0.8783 | 5 | 4 | 24 | 72.72 |
CC1C(C(=C)CN1C)C1=CSN=C1 | C=C1CN(C)C(C)C1c1cnsc1 | false | CC1CC(C)C(C2CCCC2)C1C | C=C1CNCC1c1cnsc1 | 194.303 | 56.087 | 2.1168 | 3 | 0 | 27 | 16.13 |
COCC=CC1=CC(OC)=C(C)S1 | COCC=Cc1cc(OC)c(C)s1 | false | CCCCCC1CC(C)C(CC)C1 | c1ccsc1 | 198.287 | 56.518 | 2.72472 | 3 | 0 | 27 | 18.46 |
CNCC1(O)C=CC2CC1S2(=O)=O | CNCC1(O)C=CC2CC1S2(=O)=O | true | CCCC1(C)CCC2CC1C2(C)C | O=S1(=O)C2C=CCC1C2 | 203.263 | 49.1293 | -0.9376 | 4 | 2 | 26 | 66.4 |
CC=C1C(NC2=C1SN=C2)C(C)N | CC=C1c2sncc2NC1C(C)N | false | CCC1C(C(C)C)CC2CCCC21 | C=C1CNc2cnsc21 | 195.291 | 56.8251 | 1.6877 | 4 | 2 | 26 | 50.94 |
CC1=CNS(=O)(=O)NNCC(O)C1 | CC1=CNS(=O)(=O)NNCC(O)C1 | true | CC1CCCC(C)(C)CCC(C)C1 | O=S1(=O)NC=CCCCNN1 | 207.255 | 47.5747 | -1.4166 | 4 | 4 | 26 | 90.46 |
OC1C(C=C)N2CC=CC2S1(=O)=O | C=CC1C(O)S(=O)(=O)C2C=CCN12 | false | CCC1C2CCCC2C(C)(C)C1C | O=S1(=O)CCN2CC=CC21 | 201.247 | 48.5456 | -0.5143 | 4 | 1 | 24 | 57.61 |
CC1CC1N1SC(=NCC=C)N=C1 | C=CCN=c1ncn(C2CC2C)s1 | false | CCCCC1CCC(C2CC2C)C1 | N=c1ncn(C2CC2)s1 | 195.291 | 53.549 | 1.6122 | 4 | 0 | 26 | 30.18 |
OS(=O)(=O)C1=CCN(CC1)C1CC1 | O=S(=O)(O)C1=CCN(C2CC2)CC1 | false | CC(C)(C)C1CCC(C2CC2)CC1 | C1=CCN(C2CC2)CC1 | 203.263 | 48.8436 | 0.6262 | 3 | 1 | 26 | 57.61 |
ONC1=C(O)C2=C(SN=C2)C(O)C1 | ONC1=C(O)c2cnsc2C(O)C1 | false | CCC1CC(C)C2CCCC2C1C | C1=Cc2cnsc2CC1 | 200.219 | 46.1618 | 0.7856 | 6 | 4 | 21 | 85.61 |
CC1(C)OC2=C(CC1=NN)N=CS2 | CC1(C)Oc2scnc2CC1=NN | false | CCC1CC2CCCC2CC1(C)C | N=C1COc2scnc2C1 | 197.263 | 52.1474 | 1.1713 | 5 | 1 | 24 | 60.5 |
C=CC1=CC2CC22C=NNC(=S)N12 | C=CC1=CC2CC23C=NNC(=S)N13 | false | CCC1CC2CC23CCCC(C)C13 | S=C1NN=CC23CC2C=CN13 | 191.259 | 55.1827 | 1.0045 | 2 | 1 | 22 | 27.63 |
CC1(C)CCC2NS(=O)(=O)C(O)C12 | CC1(C)CCC2NS(=O)(=O)C(O)C21 | false | CC1C2C(CCC2(C)C)CC1(C)C | O=S1(=O)CC2CCCC2N1 | 205.279 | 48.3553 | 0.0426 | 3 | 2 | 28 | 66.4 |
O=S1(=O)C2CC(O2)C1CC1CCO1 | O=S1(=O)C2CC(O2)C1CC1CCO1 | true | CC1(C)C2CC(C2)C1CC1CCC1 | O=S1(=O)C2CC(O2)C1CC1CCO1 | 204.247 | 44.9598 | 0.0774 | 4 | 0 | 25 | 52.6 |
CC1NCC1(O)C1=C(C)NC(=O)S1 | Cc1[nH]c(=O)sc1C1(O)CNC1C | false | CC1CC(C)C(C2(C)CCC2C)C1 | O=c1[nH]cc(C2CNC2)s1 | 200.263 | 51.0382 | -0.07588 | 4 | 3 | 25 | 65.12 |
CC1OCC2=C(SC=N2)C(=O)CO1 | CC1OCC(=O)c2scnc2CO1 | false | CC1CCC(C)C2CCCC2CC1 | O=C1COCOCc2ncsc21 | 199.231 | 46.6475 | 1.2186 | 5 | 0 | 22 | 48.42 |
COC1CCC=CC11CNC(=S)N1 | COC1CCC=CC12CNC(=S)N2 | false | CCC1CCCCC12CCC(C)C2 | S=C1NCC2(C=CCCC2)N1 | 198.291 | 55.6384 | 0.5679 | 2 | 2 | 27 | 33.29 |
O=S1(=O)CC2C3CNC4CC1N2C34 | O=S1(=O)CC2C3CNC4CC1N2C43 | false | CC1(C)CC2C3CCC4CC1C2C43 | O=S1(=O)CC2C3CNC4CC1N2C43 | 200.263 | 46.8875 | -1.2146 | 4 | 1 | 25 | 49.41 |
COCC1N=C2NC(=O)SN2C1=C | C=C1C(COC)N=C2NC(=O)SN12 | false | CCCC1CC2CC(C)CC2C1C | C=C1CN=C2NC(=O)SN12 | 199.235 | 50.2007 | 0.5581 | 5 | 1 | 22 | 53.93 |
CC1C=C(CO)C(=C)C2=C1N=NS2 | C=C1C(CO)=CC(C)c2nnsc21 | false | CCC1CC(C)C2CCCC2C1C | C=C1C=CCc2nnsc21 | 194.259 | 52.5268 | 1.5871 | 4 | 1 | 23 | 46.01 |
NC1=CC2=NCC(C#C)(C#N)N2S1 | C#CC1(C#N)CN=C2C=C(N)SN21 | false | CCC1(CC)CCC2CC(C)CC21 | C1=CC2=NCCN2S1 | 190.231 | 51.1794 | 0.05798 | 5 | 1 | 19 | 65.41 |
CNC1=C(Cl)C(C(=O)CO)=C(O)N1 | CNc1[nH]c(O)c(C(=O)CO)c1Cl | false | CCC(C)C1C(C)CC(CC)C1C | c1cc[nH]c1 | 204.613 | 48.4305 | 0.5904 | 4 | 4 | 22 | 85.35 |
CC1(C#C)C(N)C1N(C=C)C(N)=S | C#CC1(C)C(N)C1N(C=C)C(N)=S | false | CCC(C(C)C)C1C(C)C1(C)CC | C1CC1 | 195.291 | 57.5248 | 0.0245 | 2 | 2 | 26 | 55.28 |
OCC1NC2=CSC=C2C(=O)C=C1 | O=C1C=CC(CO)Nc2cscc21 | false | CCC1CCC(C)C2CCCC2C1 | O=C1C=CCNc2cscc21 | 195.243 | 52.286 | 1.2734 | 4 | 2 | 22 | 49.33 |
ON1C=NN=C1C#CS(=O)(=O)C#C | C#CS(=O)(=O)C#Cc1nncn1O | false | CCC(C)(C)CCC1CCCC1C | c1nnc[nH]1 | 197.175 | 41.8373 | -1.1701 | 6 | 1 | 16 | 85.08 |
COC(=O)C1N(C)CC2=CSN=C12 | COC(=O)C1c2nscc2CN1C | false | CCC(C)C1C(C)CC2CCCC21 | c1snc2c1CNC2 | 198.247 | 48.338 | 0.8026 | 5 | 0 | 23 | 42.43 |
CS(=O)(=O)C1(C#C)C(O)C2CN1C2 | C#CC1(S(C)(=O)=O)C(O)C2CN1C2 | false | CCC1(C(C)(C)C)C2CC(C2)C1C | C1CN2CC1C2 | 201.247 | 47.4776 | -1.3332 | 4 | 1 | 24 | 57.61 |
CCC(C)(CS(N)(=O)=O)C1CNC1 | CCC(C)(CS(N)(=O)=O)C1CNC1 | true | CCC(C)(CC(C)(C)C)C1CCC1 | C1CNC1 | 206.311 | 52.7319 | -0.0894 | 3 | 2 | 31 | 72.19 |
CC(C#N)C1=C(N)NC(C#N)=C1Cl | CC(C#N)c1c(N)[nH]c(C#N)c1Cl | false | CCC(C)C1C(C)CC(CC)C1C | c1cc[nH]c1 | 194.625 | 48.9581 | 1.74906 | 3 | 2 | 20 | 89.39 |
CC1(CN2C1CNC2=S)OCCN | CC1(OCCN)CN2C(=S)NCC21 | false | CCCCC1(C)CC2C(C)CCC21 | S=C1NCC2CCN12 | 201.295 | 54.5061 | -0.7073 | 3 | 2 | 28 | 50.52 |
O=C1CC2C3C(C1)N2C1=C3SC=C1 | O=C1CC2C3c4sccc4N2C3C1 | false | CC1CC2C3C4CCCC4C2C3C1 | O=C1CC2C3c4sccc4N2C3C1 | 191.255 | 51.356 | 1.7654 | 3 | 0 | 22 | 20.31 |
CC(C)C(=O)C1OC2=CSC(O)=C12 | CC(C)C(=O)C1Oc2csc(O)c21 | false | CC(C)C(C)C1CC2CCC(C)C21 | c1scc2c1CO2 | 198.243 | 49.1978 | 2.1123 | 4 | 1 | 23 | 46.53 |
CC1=CC2=C(COC1C#N)SC=N2 | CC1=Cc2ncsc2COC1C#N | false | CCC1CCC2CCCC2CC1C | C1=Cc2ncsc2COC1 | 192.243 | 49.955 | 1.96878 | 4 | 0 | 21 | 45.91 |
C=C1C2NCC11NC(=S)NCC2=C1 | C=C1C2NCC13C=C2CNC(=S)N3 | false | CC1CCC2CC3(CCC2C3C)C1 | C=C1C2NCC13C=C2CNC(=S)N3 | 193.275 | 55.4811 | -0.3291 | 2 | 3 | 24 | 36.09 |
OC1CCC1CC1=NC(C=O)=NS1 | O=Cc1nsc(CC2CCC2O)n1 | false | CCC1CCC(CC2CCC2C)C1 | c1nsc(CC2CCC2)n1 | 198.247 | 47.7313 | 0.664 | 5 | 1 | 23 | 63.08 |
CC(CO)C1=C2SC(=O)SN2C=C1 | CC(CO)c1ccn2sc(=O)sc12 | false | CCC(C)C1CCC2CC(C)CC21 | O=c1sc2cccn2s1 | 215.299 | 54.9218 | 1.5183 | 5 | 1 | 22 | 41.71 |
C(C#CC1=CSN=C1)C1=CC=CC1 | C(#Cc1cnsc1)CC1=CC=CC1 | false | C1CCC(CCCC2CCCC2)C1 | C(#Cc1cnsc1)CC1=CC=CC1 | 187.267 | 55.449 | 2.771 | 2 | 0 | 22 | 12.89 |
CN1C2CC(N)C(C2)C=CS1(=O)=O | CN1C2CC(N)C(C=CS1(=O)=O)C2 | false | CC1CC2CC1CCC(C)(C)C2C | O=S1(=O)C=CC2CCC(C2)N1 | 202.279 | 50.3102 | -0.1188 | 3 | 1 | 27 | 63.4 |
NN=C1OC(N)=C(Cl)C(=C1)N1CC1 | NN=c1cc(N2CC2)c(Cl)c(N)o1 | false | CCC1CC(C)C(C)C(C2CC2)C1 | N=c1cc(N2CC2)cco1 | 200.629 | 50.0938 | 0.1096 | 5 | 2 | 22 | 80.55 |
CC(=O)OCC1N(CC1=O)C(N)=S | CC(=O)OCC1C(=O)CN1C(N)=S | false | CC(C)CCC1C(C)CC1C(C)C | O=C1CNC1 | 202.235 | 48.9194 | -0.9536 | 4 | 1 | 23 | 72.63 |
CC1CC(C)NC2CC(N1)S2(=O)=O | CC1CC(C)NC2CC(N1)S2(=O)=O | true | CC1CC(C)CC2CC(C1)C2(C)C | O=S1(=O)C2CC1NCCCN2 | 204.295 | 50.9252 | -0.183 | 4 | 2 | 29 | 58.2 |
CC1C(CCNN=C)C2=NSC=C12 | C=NNCCC1c2nscc2C1C | false | CCCCCC1C(C)C2CCCC12 | c1snc2c1CC2 | 195.291 | 55.4387 | 1.9391 | 4 | 1 | 26 | 37.28 |
O=C1NC2=NNS(=O)(=O)CC2=CO1 | O=C1NC2=NNS(=O)(=O)CC2=CO1 | true | CC1CCC2CC(C)(C)CCC2C1 | O=C1NC2=NNS(=O)(=O)CC2=CO1 | 203.179 | 42.0572 | -1.1434 | 5 | 2 | 18 | 96.86 |
OC1=C(SC=C1)C1(CCC1)C1CO1 | Oc1ccsc1C1(C2CO2)CCC1 | false | CC1CCCC1C1(C2CC2)CCC1 | c1csc(C2(C3CO3)CCC2)c1 | 196.271 | 51.2528 | 2.2742 | 3 | 1 | 25 | 32.76 |
CCC#CC1=CSC2=C1CC1CC21 | CCC#Cc1csc2c1CC1CC21 | false | CCCCC1CCC2C1CC1CC12 | c1cc2c(s1)C1CC1C2 | 188.295 | 56.04 | 3.1692 | 1 | 0 | 25 | 0 |
NC1C2=C(SN=N2)C2CC(C2)C1=C | C=C1C2CC(C2)c2snnc2C1N | false | CC1C2CC(C2)C2CCCC2C1C | C=C1Cc2nnsc2C2CC1C2 | 193.275 | 51.4424 | 1.6013 | 4 | 1 | 24 | 51.8 |
OCC1=C(CC(=C)C=C)SC(=O)N1 | C=CC(=C)Cc1sc(=O)[nH]c1CO | false | CCC(C)CC1CC(C)CC1CC | O=c1[nH]ccs1 | 197.259 | 53.9035 | 1.2134 | 3 | 2 | 24 | 53.09 |
NC1C2CC3=C(N=CS3)C1(O2)C#C | C#CC12OC(Cc3scnc31)C2N | false | CCC12CC(CC3CCCC31)C2C | c1nc2c(s1)CC1CC2O1 | 192.243 | 49.1774 | 0.2538 | 4 | 1 | 21 | 48.14 |
NCC(=C)C1(CCO1)C1=NC=NS1 | C=C(CN)C1(c2ncns2)CCO1 | false | CCC(C)C1(C2CCCC2)CCC1 | c1nsc(C2CCO2)n1 | 197.263 | 50.3504 | 0.6686 | 5 | 1 | 24 | 61.03 |
CNC1=C(COCC#C)OC(=O)S1 | C#CCOCc1oc(=O)sc1NC | false | CCCCCC1CC(C)CC1CC | O=c1occs1 | 199.231 | 50.8907 | 0.8928 | 5 | 1 | 22 | 51.47 |
CCON=C1CNC(=S)N(C)C=N1 | CCON=C1CNC(=S)N(C)C=N1 | true | CCCCC1CCC(C)C(C)CC1 | N=C1CNC(=S)NC=N1 | 200.267 | 55.9167 | 0.1846 | 3 | 1 | 25 | 49.22 |
CON1CCN(C(CO)C=C)C1=S | C=CC(CO)N1CCN(OC)C1=S | false | CCC1CCC(C(CC)CC)C1C | S=C1NCCN1 | 202.279 | 54.0898 | -0.0028 | 3 | 1 | 27 | 35.94 |
CC1=C(OS(=O)(=O)C=C)C(=O)CC1 | C=CS(=O)(=O)OC1=C(C)CCC1=O | false | CCC(C)(C)CC1C(C)CCC1C | O=C1C=CCC1 | 202.231 | 47.1428 | 1.1132 | 4 | 0 | 23 | 60.44 |
NC=C(C1NN=CC1=C)S(N)(=O)=O | C=C1C=NNC1C(=CN)S(N)(=O)=O | false | CCC(C1CCCC1C)C(C)(C)C | C=C1C=NNC1 | 202.239 | 49.9333 | -1.4112 | 5 | 3 | 23 | 110.57 |
NC(=O)C=CC1=C(O)SC(C=C)=N1 | C=Cc1nc(C=CC(N)=O)c(O)s1 | false | CCC1CC(C)C(CCC(C)C)C1 | c1cscn1 | 196.231 | 52.0982 | 0.9902 | 4 | 2 | 21 | 76.21 |
CC12NC3COCC1C3CS2(=O)=O | CC12NC3COCC1C3CS2(=O)=O | true | CC1(C)CC2C3CCCC2C1(C)C3 | O=S1(=O)CC2C3COCC2C1N3 | 203.263 | 46.9145 | -0.6346 | 4 | 1 | 26 | 55.4 |
OC1C2CC2(NN=C)C(=C)S1(=O)=O | C=NNC12CC1C(O)S(=O)(=O)C2=C | false | CCCC12CC1C(C)C(C)(C)C2C | C=C1C2CC2CS1(=O)=O | 202.235 | 47.5893 | -0.7892 | 5 | 2 | 23 | 78.76 |
NCC1=COC(NC2CC2O)=C1Cl | NCc1coc(NC2CC2O)c1Cl | false | CCC1CCC(CC2CC2C)C1C | c1coc(NC2CC2)c1 | 202.641 | 49.6439 | 0.9368 | 4 | 3 | 24 | 71.42 |
CN1C(=S)NNCC1=CC(O)CO | CN1C(=S)NNCC1=CC(O)CO | true | CCC(C)CC1CCCC(C)C1C | C=C1CNNC(=S)N1 | 203.267 | 52.675 | -1.452 | 4 | 4 | 26 | 67.76 |
NN(C(=C)CO)S(=O)(=O)COC=C | C=COCS(=O)(=O)N(N)C(=C)CO | false | CCCCC(C)(C)C(C)C(C)CC | 208.239 | 47.321 | -0.8845 | 5 | 2 | 25 | 92.86 | |
OC1=CC(CCCC2CCC2)=NS1 | Oc1cc(CCCC2CCC2)ns1 | false | CC1CCC(CCCC2CCC2)C1 | c1cc(CCCC2CCC2)ns1 | 197.303 | 54.0578 | 2.9715 | 3 | 1 | 28 | 33.12 |
CC=CC1C2N1CC=C(C)S2(=O)=O | CC=CC1C2N1CC=C(C)S2(=O)=O | true | CCCC1C2CCC(C)C(C)(C)C12 | O=S1(=O)C=CCN2CC21 | 199.275 | 51.7728 | 0.905 | 3 | 0 | 26 | 37.15 |
NC(=S)NCC12CC1CCN=CN2 | NC(=S)NCC12CC1CCN=CN2 | true | CC(C)CCC12CCCCCC1C2 | C1=NCCC2CC2N1 | 198.295 | 56.7378 | -0.4001 | 3 | 3 | 27 | 62.44 |
CN1CC2=C(C)N=C(C)N2NC1=S | Cc1nc(C)n2c1CN(C)C(=S)N2 | false | CC1CC2C(C)CC(C)C2CC1C | S=C1NCc2cncn2N1 | 196.279 | 55.1267 | 0.77374 | 3 | 1 | 25 | 33.09 |
CC1C2C(NS2(=O)=O)C(O)C11CO1 | CC1C2C(NS2(=O)=O)C(O)C12CO2 | false | CC1C2CC(C)(C)C2C(C)C12CC2 | O=S1(=O)NC2CC3(CO3)CC21 | 205.235 | 43.4853 | -1.5638 | 4 | 2 | 24 | 78.93 |
NC1=NCCN(CS(O)(=O)=O)CC1 | NC1=NCCN(CS(=O)(=O)O)CC1 | false | CC1CCCC(CC(C)(C)C)CC1 | C1=NCCNCC1 | 207.255 | 49.095 | -1.1054 | 5 | 2 | 26 | 95.99 |
OC1CCCOCCC2=NSN=C12 | OC1CCCOCCc2nsnc21 | false | CC1CCCCCCC2CCCC12 | C1CCc2nsnc2CCOC1 | 200.263 | 48.6258 | 0.9244 | 5 | 1 | 25 | 55.24 |
CC(=NN)C1=CC2=C(SC=C2)C1O | CC(=NN)C1=Cc2ccsc2C1O | false | CCC(C)C1CC2CCCC2C1C | C1=Cc2ccsc2C1 | 194.259 | 54.5522 | 1.5131 | 4 | 2 | 23 | 58.61 |
OC1C2=CC(=O)COC2CS1(=O)=O | O=C1C=C2C(CS(=O)(=O)C2O)OC1 | false | CC1CCC2CC(C)(C)C(C)C2C1 | O=C1C=C2CS(=O)(=O)CC2OC1 | 204.203 | 42.6236 | -1.3725 | 5 | 1 | 21 | 80.67 |
CC1OC(NO)=NS(=O)(=O)CC1N | CC1OC(NO)=NS(=O)(=O)CC1N | true | CCC1CC(C)C(C)CC(C)(C)C1 | O=S1(=O)CCCOC=N1 | 209.227 | 44.6664 | -1.603 | 6 | 3 | 24 | 114.01 |
C=CC#CC1NS(=O)(=O)NC11CC1 | C=CC#CC1NS(=O)(=O)NC12CC2 | false | CCCCC1CC(C)(C)CC12CC2 | O=S1(=O)NCC2(CC2)N1 | 198.247 | 48.9172 | -0.4854 | 2 | 2 | 23 | 58.2 |
N=C1SNC=C1C1OC2=CSN=C12 | N=c1s[nH]cc1C1Oc2csnc21 | false | CC1CCCC1C1CC2CCCC21 | N=c1s[nH]cc1C1Oc2csnc21 | 211.271 | 49.1094 | 1.49397 | 5 | 2 | 18 | 61.76 |
CC(CS(C)(=O)=O)NCC1(C)CN1 | CC(CS(C)(=O)=O)NCC1(C)CN1 | true | CC(CCC1(C)CC1)CC(C)(C)C | C1CN1 | 206.311 | 53.5832 | -0.629 | 4 | 2 | 31 | 68.11 |
CCC12CC(C1)C(C)N2NC(N)=S | CCC12CC(C1)C(C)N2NC(N)=S | true | CCC12CC(C1)C(C)C2CC(C)C | C1NC2CC1C2 | 199.323 | 56.9681 | 0.9975 | 2 | 2 | 30 | 41.29 |
NN=C1CCCC2=C1SC(=O)N2N | NN=C1CCCc2c1sc(=O)n2N | false | CCC1CCCC2C(C)C(C)CC12 | N=C1CCCc2[nH]c(=O)sc21 | 198.251 | 52.3918 | -0.3773 | 6 | 2 | 23 | 86.4 |
CC=C1OCC(=C)C2=C1C(=O)NS2 | C=C1COC(=CC)c2c1s[nH]c2=O | false | CCC1CCC(C)C2CCC(C)C12 | C=C1COC(=C)c2c1s[nH]c2=O | 195.243 | 53.5767 | 1.8406 | 3 | 1 | 22 | 42.09 |
COC1(C)C(C)C(C)=CCS1(=O)=O | COC1(C)C(C)C(C)=CCS1(=O)=O | true | CCC1(C)C(C)C(C)CCC1(C)C | O=S1(=O)CC=CCC1 | 204.291 | 52.1218 | 1.3598 | 3 | 0 | 29 | 43.37 |
NCC1=CCCNN(C=O)C(=S)N1 | NCC1=CCCNN(C=O)C(=S)N1 | true | CCC1CCCCC(CC)C(C)C1 | S=C1NC=CCCNN1 | 200.267 | 53.3938 | -0.9298 | 4 | 3 | 25 | 70.39 |
CN(C(N)=S)C(=N)C12CC1NCC2 | CN(C(=N)C12CCNC1C2)C(N)=S | false | CC(C)C(C)C(C)C12CCCC1C2 | C1CC2CC2N1 | 198.295 | 55.7328 | -0.10893 | 3 | 3 | 27 | 65.14 |
OC1CC2(CC=C1)NC1=CSC=C21 | OC1C=CCC2(C1)Nc1cscc12 | false | CC1CCCC2(C1)CC1CCCC12 | C1=CCC2(CC1)Nc1cscc12 | 193.271 | 54.0005 | 2.0798 | 3 | 2 | 24 | 32.26 |
CNCC(C1(C)CCN1)S(C)(=O)=O | CNCC(C1(C)CCN1)S(C)(=O)=O | true | CCCC(C(C)(C)C)C1(C)CCC1 | C1CNC1 | 206.311 | 53.5832 | -0.629 | 4 | 2 | 31 | 58.2 |
COC1=C(Cl)C2=NC=NN2C=C1O | COc1c(O)cn2ncnc2c1Cl | false | CCC1C(C)CC2CCCC2C1C | c1ccn2ncnc2c1 | 199.597 | 46.2138 | 1.0969 | 5 | 1 | 19 | 59.65 |
CC1=C(C=NOCC1)C1=CSC=C1 | CC1=C(c2ccsc2)C=NOCC1 | false | CC1CCCCCC1C1CCCC1 | C1=NOCCC=C1c1ccsc1 | 193.271 | 55.974 | 2.9277 | 3 | 0 | 24 | 21.59 |
C=C1CCC(=C)N=CNS(=O)(=O)N1 | C=C1CCC(=C)NS(=O)(=O)NC=N1 | false | CC1CCCC(C)(C)CC(C)CC1 | C=C1CCC(=C)NS(=O)(=O)NC=N1 | 201.251 | 51.1972 | 0.2599 | 3 | 2 | 24 | 70.56 |
NC1COC(C2CN2C1)S(O)(=O)=O | NC1COC(S(=O)(=O)O)C2CN2C1 | false | CC1CCC(C(C)(C)C)C2CC2C1 | C1COCC2CN2C1 | 208.239 | 44.625 | -1.758 | 5 | 2 | 25 | 92.63 |
CCN=C1NC=C(S1)C#CCC=O | CCN=c1[nH]cc(C#CCC=O)s1 | false | CCCCCC1CCC(CCC)C1 | N=c1[nH]ccs1 | 194.259 | 52.3327 | 0.9373 | 3 | 1 | 23 | 45.22 |
CC=CC1CC2CS(=O)(=O)C2CN1 | CC=CC1CC2CS(=O)(=O)C2CN1 | true | CCCC1CCC2C(C1)CC2(C)C | O=S1(=O)CC2CCNCC21 | 201.291 | 52.2865 | 0.3376 | 3 | 1 | 28 | 46.17 |
NC1=NSC(OC2=C(N)C=CS2)=C1 | Nc1cc(Oc2sccc2N)sn1 | false | CC1CCC(CC2CCCC2C)C1 | c1csc(Oc2ccns2)c1 | 213.287 | 55.3318 | 2.1613 | 6 | 2 | 20 | 74.16 |
OCC1=CCC(=C1)C1=CSC(=O)N1 | O=c1[nH]c(C2=CC(CO)=CC2)cs1 | false | CCC1CCC(C2CCC(C)C2)C1 | O=c1[nH]c(C2=CC=CC2)cs1 | 195.243 | 52.7025 | 1.1422 | 3 | 2 | 22 | 53.09 |
CC1=CC2(CNC(=S)N2)CC1CO | CC1=CC2(CNC(=S)N2)CC1CO | true | CCC1CC2(CCC(C)C2)CC1C | S=C1NCC2(C=CCC2)N1 | 198.291 | 55.4172 | 0.1614 | 2 | 3 | 27 | 44.29 |
CC1(CNC1CN)C1=CSC(=O)S1 | CC1(c2csc(=O)s2)CNC1CN | false | CCC1CCC1(C)C1CCC(C)C1 | O=c1scc(C2CNC2)s1 | 216.331 | 56.6631 | 0.358 | 5 | 2 | 25 | 55.12 |
OCC=CC1CNCCS(=O)(=O)O1 | O=S1(=O)CCNCC(C=CCO)O1 | false | CCCCC1CCCCC(C)(C)C1 | O=S1(=O)CCNCCO1 | 207.251 | 47.7553 | -1.1469 | 5 | 2 | 26 | 75.63 |
CC(C1=NC=C(S1)C#C)C(C)(C)N | C#Cc1cnc(C(C)C(C)(C)N)s1 | false | CCC1CCC(C(C)C(C)(C)C)C1 | c1cscn1 | 194.303 | 56.7304 | 1.9652 | 3 | 1 | 27 | 38.91 |
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