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(CC)NS(=O)(=O)C1(C)C=C | C=CC1(C)C(CC)(CC)NS1(=O)=O | false | CCC1(CC)CC(C)(C)C1(C)CC | O=S1(=O)CCN1 | 203.307 | 53.9705 | 1.4229 | 2 | 1 | 30 | 46.17 |
NCC(CCNCC=C)S(N)(=O)=O | C=CCNCCC(CN)S(N)(=O)=O | false | CCCCCCC(CC)C(C)(C)C | 207.299 | 53.6333 | -1.2321 | 4 | 3 | 30 | 98.21 | |
CCCC1=C(CCC)C(Cl)=C(N)S1 | CCCc1sc(N)c(Cl)c1CCC | false | CCCC1CC(C)C(C)C1CCC | c1ccsc1 | 217.765 | 61.7314 | 3.8887 | 2 | 1 | 29 | 26.02 |
CC1C(C2=NC=NS2)C1(C)C1CO1 | CC1C(c2ncns2)C1(C)C1CO1 | false | CC1C(C2CCCC2)C1(C)C1CC1 | c1nsc(C2CC2C2CO2)n1 | 196.275 | 49.661 | 1.6765 | 4 | 0 | 25 | 38.31 |
CC1(C)NC=CC(=O)NOS1(=O)=O | CC1(C)NC=CC(=O)NOS1(=O)=O | true | CC1CCCC(C)(C)C(C)(C)CC1 | O=C1C=CNCS(=O)(=O)ON1 | 206.223 | 44.5022 | -0.783 | 5 | 2 | 23 | 84.5 |
CONC(=S)N1C=NCC(N)C1=C | C=C1C(N)CN=CN1C(=S)NOC | false | CCCC(C)C1CCCC(C)C1C | C=C1CCN=CN1 | 200.267 | 55.0561 | -0.3928 | 4 | 2 | 25 | 62.88 |
NCCC1NCC1NS(=O)(=O)C#C | C#CS(=O)(=O)NC1CNC1CCN | false | CCCC1CCC1CC(C)(C)CC | C1CNC1 | 203.267 | 50.1386 | -1.8143 | 4 | 3 | 26 | 84.22 |
COC1=C(C)C(OCCC=C)=CS1 | C=CCCOc1csc(OC)c1C | false | CCCCCC1CCC(CC)C1C | c1ccsc1 | 198.287 | 55.917 | 3.02002 | 3 | 0 | 27 | 18.46 |
NN1SN=C(C(CO)=CC#C)C1=O | C#CC=C(CO)c1nsn(N)c1=O | false | CCCC(CC)C1CCC(C)C1C | O=c1cns[nH]1 | 197.219 | 50.4202 | -0.9725 | 6 | 2 | 20 | 81.14 |
O=CNC(=S)NC1=C2CCC2=CN1 | O=CNC(=S)Nc1[nH]cc2c1CC2 | false | CCCC(C)CC1CCC2CCC21 | c1[nH]cc2c1CC2 | 195.247 | 53.6211 | 0.5561 | 2 | 3 | 22 | 56.92 |
CC#CC(=C)NS(=O)(=O)C=CC#C | C#CC=CS(=O)(=O)NC(=C)C#CC | false | CCCCC(C)(C)CC(C)CCC | 195.243 | 52.6185 | 0.5897 | 2 | 1 | 22 | 46.17 | |
COC(=C(N)N)S(=O)(=O)C(C)C=O | COC(=C(N)N)S(=O)(=O)C(C)C=O | true | CCC(C)C(C)(C)C(CC)C(C)C | 208.239 | 46.8556 | -1.321 | 6 | 2 | 25 | 112.48 | |
O=C1SNC(=C1)C1C2COC(=O)C12 | O=C1OCC2C1C2c1cc(=O)s[nH]1 | false | CC1CCC(C2C3CCC(C)C32)C1 | O=C1OCC2C1C2c1cc(=O)s[nH]1 | 197.215 | 45.6197 | 0.3228 | 4 | 1 | 20 | 59.16 |
CC(C)C1CCN(C)N(C)S1(=O)=O | CC(C)C1CCN(C)N(C)S1(=O)=O | true | CC(C)C1CCC(C)C(C)C1(C)C | O=S1(=O)CCCNN1 | 206.311 | 52.5558 | 0.5231 | 3 | 0 | 31 | 40.62 |
O=C1OC2=C(C=NS2)C=NNC=C1 | O=c1cc[nH]ncc2cnsc2o1 | false | CC1CCCCCC2CCCC2C1 | O=c1cc[nH]ncc2cnsc2o1 | 195.203 | 47.9297 | 1.097 | 5 | 1 | 18 | 71.78 |
NC1=CSC(=C1)N1N=CNCC1=O | Nc1csc(N2N=CNCC2=O)c1 | false | CC1CCC(C2CCCCC2C)C1 | O=C1CNC=NN1c1cccs1 | 196.235 | 52.7121 | 0.2098 | 5 | 2 | 21 | 70.72 |
CNS(=O)(=O)C12CC1NCCNC2 | CNS(=O)(=O)C12CNCCNC1C2 | false | CCC(C)(C)C12CCCCCC1C2 | C1CNC2CC2CN1 | 205.283 | 49.9879 | -1.7605 | 4 | 3 | 28 | 70.23 |
ClC1=C(OC=C1)C1OC2CCC1O2 | Clc1ccoc1C1OC2CCC1O2 | false | CC1CCCC1C1CC2CCC1C2 | c1coc(C2OC3CCC2O3)c1 | 200.621 | 45.439 | 2.5094 | 3 | 0 | 22 | 31.6 |
CNC1=NC(CN1)S(=O)(=O)C(C)=C | C=C(C)S(=O)(=O)C1CNC(NC)=N1 | false | CCC1CCC(C(C)(C)C(C)C)C1 | C1=NCCN1 | 203.267 | 52.0192 | -0.5605 | 5 | 2 | 26 | 70.56 |
CS(=O)(=O)CN(O)C(=S)NC1CC1 | CS(=O)(=O)CN(O)C(=S)NC1CC1 | true | CC(CC1CC1)C(C)CC(C)(C)C | C1CC1 | 224.307 | 52.092 | -0.2834 | 4 | 2 | 25 | 69.64 |
CC1CNC(=S)NC(=O)N(C1)C=C | C=CN1CC(C)CNC(=S)NC1=O | false | CCC1CC(C)CCC(C)CC1C | O=C1NCCCNC(=S)N1 | 199.279 | 55.1994 | 0.6657 | 2 | 2 | 26 | 44.37 |
CC(=N)N1CC(O)C=CN(N)C1=S | CC(=N)N1CC(O)C=CN(N)C1=S | true | CC1CCC(C)C(C)C(C(C)C)C1 | S=C1NC=CCCN1 | 200.267 | 53.8779 | -0.36563 | 4 | 3 | 25 | 76.58 |
CN1C=NCC1CN1CS(=O)(=O)C1 | CN1C=NCC1CN1CS(=O)(=O)C1 | true | CC1CCCC1CC1CC(C)(C)C1 | O=S1(=O)CN(CC2CN=CN2)C1 | 203.267 | 50.2698 | -1.0259 | 5 | 0 | 26 | 52.98 |
C=C1C2CNC(=S)NC3CC2NC13 | C=C1C2CNC(=S)NC3CC2NC13 | true | CC1CCC2C3CC(C1)C(C3)C2C | C=C1C2CNC(=S)NC3CC2NC13 | 195.291 | 55.4831 | -0.2508 | 2 | 3 | 26 | 36.09 |
CC1(ON=CC2OC12)C1=NN=CS1 | CC1(c2nncs2)ON=CC2OC21 | false | CC1(C2CCCC2)CCCC2CC21 | C1=NOC(c2nncs2)C2OC12 | 197.219 | 45.499 | 0.5367 | 6 | 0 | 20 | 59.9 |
CN1CCC(C1)OC1=NSC=C1C | Cc1csnc1OC1CCN(C)C1 | false | CC1CCC(CC2CCCC2C)C1 | c1cc(OC2CCNC2)ns1 | 198.291 | 53.381 | 1.53442 | 4 | 0 | 27 | 25.36 |
CCOC12COC(C1OC)S2(=O)=O | CCOC12COC(C1OC)S2(=O)=O | true | CCCC12CCC(C1CC)C2(C)C | O=S1(=O)C2COC1C2 | 208.235 | 43.8138 | -0.4811 | 5 | 0 | 25 | 61.83 |
CCC(=O)C1CC1NS(=O)(=O)C=C | C=CS(=O)(=O)NC1CC1C(=O)CC | false | CCC(C)C1CC1CC(C)(C)CC | C1CC1 | 203.263 | 49.4455 | 0.4169 | 3 | 1 | 26 | 63.24 |
OCC1N(O)S(=O)(=O)C=CC11CN1 | O=S1(=O)C=CC2(CN2)C(CO)N1O | false | CCC1C(C)C(C)(C)CCC12CC2 | O=S1(=O)C=CC2(CN2)CN1 | 206.223 | 43.2928 | -1.7624 | 5 | 3 | 23 | 99.78 |
ClC1=C2NC=CC1=NNC=NC=C2 | Clc1c2ccnc[nH]nc1C=CN2 | false | CC1C2CCCCCCC1CCC2 | C1=Cc2cc(ccnc[nH]n2)N1 | 194.625 | 51.6774 | 1.9787 | 3 | 2 | 20 | 53.6 |
CC1C=COCC(O)C(O)S1(=O)=O | CC1C=COCC(O)C(O)S1(=O)=O | true | CC1CCCCC(C)C(C)(C)C1C | O=S1(=O)CC=COCCC1 | 208.235 | 45.4874 | -0.9871 | 5 | 2 | 25 | 83.83 |
C=CN1C=CN(C1=O)C1=CSN=C1 | C=Cn1ccn(-c2cnsc2)c1=O | false | CCC1CCC(C2CCCC2)C1C | O=c1[nH]ccn1-c1cnsc1 | 193.231 | 52.088 | 1.196 | 5 | 0 | 20 | 39.82 |
O=C1NC2CC22NNC(=S)N3CC123 | O=C1NC2CC23NNC(=S)N2CC123 | false | CC1CCC23CC2CC(C)C32CC12 | O=C1NC2CC23NNC(=S)N2CC123 | 196.235 | 47.5851 | -1.9256 | 3 | 3 | 21 | 56.17 |
NC1C2NC2CC2NS(=O)(=O)NC12 | NC1C2NC2CC2NS(=O)(=O)NC21 | false | CC1C2CC2CC2CC(C)(C)CC21 | O=S1(=O)NC2CC3NC3CC2N1 | 204.255 | 46.0713 | -2.7674 | 4 | 4 | 25 | 106.16 |
CC1=CC(Cl)=C2N=CC(C)=CON12 | CC1=COn2c(C)cc(Cl)c2N=C1 | false | CC1CCC2C(C)CC(C)C2CC1 | C1=COn2cccc2N=C1 | 196.637 | 52.668 | 2.49822 | 3 | 0 | 22 | 26.52 |
CCC1C2N1C(=O)C1=C2SC(N)=C1 | CCC1C2c3sc(N)cc3C(=O)N12 | false | CCC1C2C(C)C3CC(C)CC3C12 | O=C1c2ccsc2C2CN12 | 194.259 | 51.7209 | 1.6194 | 3 | 1 | 23 | 46.1 |
CN1CC2CC2N(C)N(C)C(=S)N1 | CN1CC2CC2N(C)N(C)C(=S)N1 | true | CC1CC(C)C(C)C(C)C2CC2C1 | S=C1NNCC2CC2NN1 | 200.311 | 55.7847 | -0.1116 | 3 | 1 | 29 | 21.75 |
CCC(NC(=S)N1CC1)C(C)OC | CCC(NC(=S)N1CC1)C(C)OC | true | CCC(C)C(CC)CC(C)C1CC1 | C1CN1 | 202.323 | 57.8567 | 0.99 | 2 | 1 | 31 | 24.27 |
CN1OCC(ON=C(C)C)S1(=O)=O | CC(C)=NOC1CON(C)S1(=O)=O | false | CC(C)CCC1CCC(C)C1(C)C | O=S1(=O)CCON1 | 208.239 | 46.2908 | -0.0683 | 5 | 0 | 25 | 68.2 |
C#CC12CC1C1=CSC=C1N=CN2 | C#CC12CC1c1cscc1N=CN2 | false | CCC12CCCC3CCCC3C1C2 | C1=Nc2cscc2C2CC2N1 | 188.255 | 54.5287 | 1.8704 | 3 | 1 | 21 | 24.39 |
CC1NC2COC2C(=NO)S1(=O)=O | CC1NC2COC2C(=NO)S1(=O)=O | true | CCC1C2CCC2CC(C)C1(C)C | N=C1C2OCC2NCS1(=O)=O | 206.223 | 44.267 | -1.0945 | 6 | 2 | 23 | 87.99 |
NC12CC3=C(C=CS3)N3C1CCC23 | NC12Cc3sccc3N3C1CCC32 | false | CC12CC3CCCC3C3C1CCC32 | c1cc2c(s1)CC1C3CCC1N23 | 192.287 | 54.2304 | 1.3527 | 3 | 1 | 25 | 29.26 |
CNN=C1OC2=CC(Cl)=CN2N1C | CNN=c1oc2cc(Cl)cn2n1C | false | CCCC1CC2CC(C)CC2C1C | N=c1[nH]n2cccc2o1 | 200.629 | 48.2667 | 0.5593 | 5 | 1 | 22 | 46.87 |
CC1=CC2CNCC1(C)NS2(=O)=O | CC1=CC2CNCC1(C)NS2(=O)=O | true | CC1CC2CCCC1(C)CC2(C)C | O=S1(=O)NC2C=CC1CNC2 | 202.279 | 50.8752 | -0.4038 | 3 | 2 | 27 | 58.2 |
CC(CO)N=C1C=CN2SC=NN12 | CC(CO)N=c1ccn2scnn12 | false | CCC(C)CC1CCC2CCCC21 | N=c1ccn2scnn12 | 198.251 | 48.6288 | -0.2232 | 6 | 1 | 23 | 54.3 |
CCC(=C)OCC1=CSC(=N)N1O | C=C(CC)OCc1csc(=N)n1O | false | CCC(C)CCC1CCC(C)C1C | N=c1[nH]ccs1 | 200.263 | 49.5682 | 1.70667 | 5 | 2 | 25 | 58.24 |
O=CC1=CC(C#C)C2=C(O1)SN=C2 | C#CC1C=C(C=O)Oc2sncc21 | false | CCC1CC(CC)C2CCCC2C1 | C1=COc2sncc2C1 | 191.211 | 48.463 | 1.3351 | 4 | 0 | 18 | 39.19 |
CC1=C(O)SN=C1C(=O)C1CCO1 | Cc1c(C(=O)C2CCO2)nsc1O | false | CC1CCC(C(C)C2CCC2)C1C | O=C(c1ccsn1)C1CCO1 | 199.231 | 47.2033 | 1.12872 | 5 | 1 | 22 | 59.42 |
O=C(NN1SC(=O)C=N1)C1CCC1 | O=C(Nn1ncc(=O)s1)C1CCC1 | false | CC1CCC(CC(C)C2CCC2)C1 | O=C(Nn1ncc(=O)s1)C1CCC1 | 199.235 | 48.0827 | 0.175 | 5 | 1 | 22 | 63.99 |
CC1(CCN1)C(=NO)C1=NSN=C1 | CC1(C(=NO)c2cnsn2)CCN1 | false | CCC(C1CCCC1)C1(C)CCC1 | N=C(c1cnsn1)C1CCN1 | 198.251 | 49.2572 | 0.4684 | 6 | 2 | 23 | 70.4 |
NN1SC(=O)C(=C1)C12CC1C=NO2 | Nn1cc(C23CC2C=NO3)c(=O)s1 | false | CC1CC(C)C(C23CCCC2C3)C1 | O=c1s[nH]cc1C12CC1C=NO2 | 197.219 | 48.0914 | -0.1452 | 6 | 1 | 20 | 69.61 |
CCN1CCCOC2=C1C=C(C)S2 | CCN1CCCOc2sc(C)cc21 | false | CCC1CCCCC2CC(C)CC12 | c1cc2c(s1)OCCCN2 | 197.303 | 57.055 | 2.66532 | 3 | 0 | 28 | 12.47 |
CC(=O)C(O)C1NC2=NSC(N)=C12 | CC(=O)C(O)C1Nc2nsc(N)c21 | false | CC(C)C(C)C1CC2CCC(C)C21 | c1snc2c1CN2 | 199.235 | 49.5779 | 0.1418 | 6 | 3 | 22 | 88.24 |
CN(CC1=CSC2=C1COC2)N=C | C=NN(C)Cc1csc2c1COC2 | false | CCC(C)CC1CCC2CCCC21 | c1cc2c(s1)COC2 | 196.275 | 53.828 | 1.8257 | 4 | 0 | 25 | 24.83 |
CC1=C(C2CCO2)C2=C(S1)N=NN2 | Cc1sc2nn[nH]c2c1C1CCO1 | false | CC1CC2CCCC2C1C1CCC1 | c1sc2nn[nH]c2c1C1CCO1 | 195.247 | 49.8127 | 1.78922 | 4 | 1 | 22 | 50.8 |
COC1(CC1)C1NCC=CS1(=O)=O | COC1(C2NCC=CS2(=O)=O)CC1 | false | CCC1(C2CCCCC2(C)C)CC1 | O=S1(=O)C=CCNC1C1CC1 | 203.263 | 48.8245 | 0.0232 | 4 | 1 | 26 | 55.4 |
NN1CC2=CN=C(C#C)N2S1(=O)=O | C#Cc1ncc2n1S(=O)(=O)N(N)C2 | false | CCC1CCC2CC(C)C(C)(C)C12 | O=S1(=O)NCc2cncn21 | 198.207 | 44.2102 | -1.3534 | 5 | 1 | 19 | 81.22 |
CC(=CCC(N)S(O)(=O)=O)C(N)=O | CC(=CCC(N)S(=O)(=O)O)C(N)=O | false | CC(C)C(C)CCC(C)C(C)(C)C | 208.239 | 47.0924 | -1.0193 | 4 | 3 | 25 | 123.48 | |
NN=C1OC2=C(CCC1=C)SN=N2 | C=C1CCc2snnc2OC1=NN | false | CCC1CC2CCCC2CCC1C | C=C1CCc2snnc2OC1=N | 196.235 | 49.6204 | 0.6915 | 6 | 1 | 21 | 73.39 |
CN1C2C3CNCC(NC23)S1(=O)=O | CN1C2C3CNCC(NC32)S1(=O)=O | false | CC1C2C3CCCC(CC32)C1(C)C | O=S1(=O)NC2C3CNCC1NC32 | 203.267 | 47.5422 | -1.8525 | 4 | 2 | 26 | 61.44 |
NC12C3NN=CC1C3C1=CSN=C21 | NC12c3nscc3C3C1C=NNC32 | false | CC12C3CCCC3C3C1CCCC32 | C1=NNC2C3c4csnc4C2C13 | 192.247 | 49.6261 | -0.0183 | 5 | 2 | 21 | 63.3 |
CCC(N)C1(C)ON=C2SNN=C12 | CCC(N)C1(C)ON=C2SNN=C21 | false | CCC(C)C1(C)CCC2CCCC21 | C1ON=C2SNN=C12 | 200.267 | 53.3531 | 0.4335 | 6 | 2 | 25 | 72 |
C=CC1CC11OC(C=C)=CS1(=O)=O | C=CC1=CS(=O)(=O)C2(CC2C=C)O1 | false | CCC1CC(C)(C)C2(C1)CC2CC | O=S1(=O)C=COC12CC2 | 198.243 | 49.3198 | 1.361 | 3 | 0 | 23 | 43.37 |
CN=C1NC2=CS(=O)(=O)N(C)C2=N1 | CN=C1N=C2C(=CS(=O)(=O)N2C)N1 | false | CCC1CC2CC(C)(C)C(C)C2C1 | N=C1N=C2NS(=O)(=O)C=C2N1 | 200.223 | 48.6955 | -0.9095 | 3 | 1 | 21 | 74.13 |
ClC1=CN2N=CC=C2C=C1C1CN1 | Clc1cn2nccc2cc1C1CN1 | false | CC1CC2CCCC2CC1C1CC1 | c1cc2cc(C3CN3)ccn2n1 | 193.637 | 50.9457 | 1.632 | 3 | 1 | 21 | 39.24 |
CC(C)C(=CC1=NSN=C1N)C#N | CC(C)C(C#N)=Cc1nsnc1N | false | CCC(CC1CCCC1C)C(C)C | c1cnsn1 | 194.263 | 52.7494 | 1.68328 | 5 | 1 | 23 | 75.59 |
CC1C2C3CC(N1C3)S(=O)(=O)N2C | CC1C2C3CC(N1C3)S(=O)(=O)N2C | true | CC1C2CC3CC2C(C)(C)C(C)C31 | O=S1(=O)NC2CN3CC2CC31 | 202.279 | 48.5338 | -0.3197 | 3 | 0 | 27 | 40.62 |
CCC(CN)OCC1=C(O)C=NS1 | CCC(CN)OCc1sncc1O | false | CCC(CC)CCC1CCCC1C | c1cnsc1 | 202.279 | 51.7012 | 1.1026 | 5 | 2 | 27 | 68.37 |
CC(C=O)=CN1C(=N)SC(N)=C1O | CC(C=O)=Cn1c(O)c(N)sc1=N | false | CCC(C)CC1C(C)CC(C)C1C | N=c1[nH]ccs1 | 199.235 | 50.2519 | 0.37657 | 6 | 3 | 22 | 92.1 |
CC1=C2N(CS2(=O)=O)N(C=N)C1=N | Cc1c2n(n(C=N)c1=N)CS2(=O)=O | false | CCC1C(C)C(C)C2C1CC2(C)C | N=c1cc2n([nH]1)CS2(=O)=O | 200.223 | 44.3812 | -0.72254 | 6 | 2 | 21 | 91.7 |
OC1CCC=CNC(=S)N(C1)C=O | O=CN1CC(O)CCC=CNC1=S | false | CCC1CC(C)CCCCCC1C | S=C1NC=CCCCCN1 | 200.263 | 52.8845 | -0.0123 | 3 | 2 | 25 | 52.57 |
COC1=C2N=NC=C(Cl)C2=C(C)O1 | COc1oc(C)c2c(Cl)cnnc12 | false | CCC1CC(C)C2C(C)CCCC12 | c1cc2cocc2nn1 | 198.609 | 48.103 | 2.19322 | 4 | 0 | 20 | 48.15 |
CN1CC(C1)N(CC=C)S(C)(=O)=O | C=CCN(C1CN(C)C1)S(C)(=O)=O | false | CCCC(C1CC(C)C1)C(C)(C)C | C1CNC1 | 204.295 | 53.0318 | -0.252 | 3 | 0 | 29 | 40.62 |
CC12NCC(C1=O)C2(C)S(C)(=O)=O | CC12NCC(C1=O)C2(C)S(C)(=O)=O | true | CC1C2CCC1(C)C2(C)C(C)(C)C | O=C1C2CNC1C2 | 203.263 | 48.1535 | -0.6495 | 4 | 1 | 26 | 63.24 |
NC1C2OC(=O)C1(N)C1=CSN=C21 | NC1C2OC(=O)C1(N)c1csnc12 | false | CC1CC2C3CCCC3C1(C)C2C | O=C1OC2CC1c1csnc12 | 197.219 | 44.7878 | -0.7641 | 6 | 2 | 20 | 91.23 |
C=CC=CC1(NC(=S)NC1=N)C#N | C=CC=CC1(C#N)NC(=S)NC1=N | false | CCCCC1(CC)CC(C)CC1C | N=C1CNC(=S)N1 | 192.247 | 54.2771 | 0.44595 | 3 | 3 | 21 | 71.7 |
CC(=C)CN(O)S(=O)(=O)C=CC=O | C=C(C)CN(O)S(=O)(=O)C=CC=O | false | CCCCC(C)(C)C(C)CC(C)C | 205.235 | 47.4303 | 0.2961 | 4 | 1 | 24 | 74.68 | |
NS(=O)(=O)CCC1=NCCN1N=C | C=NN1CCN=C1CCS(N)(=O)=O | false | CCC1CCCC1CCC(C)(C)C | C1=NCCN1 | 204.255 | 51.1482 | -1.0053 | 5 | 1 | 25 | 88.12 |
CCC1C2CC(=O)NC(=S)NNC12 | CCC1C2CC(=O)NC(=S)NNC12 | true | CCC1C2CCC(C)CC(C)CC12 | O=C1CC2CC2NNC(=S)N1 | 199.279 | 52.6881 | -0.09 | 3 | 3 | 26 | 53.16 |
NC(=O)C#CC1=C(NC=N)C=CS1 | N=CNc1ccsc1C#CC(N)=O | false | CCCC1CCCC1CCC(C)C | c1ccsc1 | 193.231 | 52.7978 | 0.60387 | 3 | 3 | 20 | 78.97 |
CC1OC1C1(C)OS(=O)(=O)CC1N | CC1OC1C1(C)OS(=O)(=O)CC1N | true | CC1CC1C1(C)CC(C)(C)CC1C | O=S1(=O)CCC(C2CO2)O1 | 207.251 | 45.5872 | -0.7803 | 5 | 1 | 26 | 81.92 |
CCS(=O)(=O)C1(CO)CN(C)C1=O | CCS(=O)(=O)C1(CO)CN(C)C1=O | true | CCC(C)(C)C1(CC)CC(C)C1C | O=C1CCN1 | 207.251 | 46.9146 | -1.3758 | 4 | 1 | 26 | 74.68 |
CC1(C)C2OCC(O2)C(O)S1(=O)=O | CC1(C)C2OCC(O2)C(O)S1(=O)=O | true | CC1C2CCC(C2)C(C)(C)C1(C)C | O=S1(=O)CC2COC(C1)O2 | 208.235 | 43.6186 | -0.7467 | 5 | 1 | 25 | 72.83 |
NN1C=CC2=C1OC(NC=N)=C2Cl | N=CNc1oc2c(ccn2N)c1Cl | false | CCCC1CC2C(C)CCC2C1C | c1cc2ccoc2[nH]1 | 198.613 | 51.7708 | 1.62047 | 4 | 3 | 20 | 79.97 |
CC1(COC=CC1)NC1=CSC=N1 | CC1(Nc2cscn2)CC=COC1 | false | CC1(CC2CCCC2)CCCCC1 | C1=COCC(Nc2cscn2)C1 | 196.275 | 53.8507 | 2.2477 | 4 | 1 | 25 | 34.15 |
CCC(=CC)C1=C(SC=C1)C=NO | CC=C(CC)c1ccsc1C=NO | false | CCCC1CCCC1C(CC)CC | c1ccsc1 | 195.287 | 57.6415 | 3.3695 | 3 | 1 | 26 | 32.59 |
CC12NCCOC1S(=O)(=O)NC2=O | CC12NCCOC1S(=O)(=O)NC2=O | true | CC1CC(C)(C)C2CCCCC12C | O=C1NS(=O)(=O)C2OCCNC12 | 206.223 | 43.2102 | -1.8494 | 5 | 2 | 23 | 84.5 |
CC(C)(C)N1C=C(O)C2=C1SC=C2 | CC(C)(C)n1cc(O)c2ccsc21 | false | CC1CC(C(C)(C)C)C2CCCC12 | c1cc2ccsc2[nH]1 | 195.287 | 56.4758 | 3.1634 | 3 | 1 | 26 | 25.16 |
CC1CNC2C3C(O)C3C1S2(=O)=O | CC1CNC2C3C(O)C3C1S2(=O)=O | true | CC1CCC2C3C(C)C3C1C2(C)C | O=S1(=O)C2CCNC1C1CC12 | 203.263 | 46.6493 | -1.0443 | 4 | 2 | 26 | 66.4 |
NC1=NC(=NS1)C1CCOC(=O)C1 | Nc1nc(C2CCOC(=O)C2)ns1 | false | CC1CCCC(C2CCC(C)C2)C1 | O=C1CC(c2ncsn2)CCO1 | 199.235 | 47.2554 | 0.5409 | 6 | 1 | 22 | 78.1 |
O=C1C=C2C3C1NC3C1=C2C=CS1 | O=C1C=C2c3ccsc3C3NC1C23 | false | CC1CC2C3CCCC3C3CC1C23 | O=C1C=C2c3ccsc3C3NC1C23 | 189.239 | 50.4577 | 1.3569 | 3 | 1 | 20 | 29.1 |
CCC(=O)C=NN=C1NN=C(C)S1 | CCC(=O)C=NN=c1[nH]nc(C)s1 | false | CCC(C)CCCC1CCC(C)C1 | N=c1[nH]ncs1 | 198.251 | 50.5547 | 0.64522 | 5 | 1 | 23 | 70.47 |
CC1C2C=C3N(N12)C(=S)N(O)C3=N | CC1C2C=C3C(=N)N(O)C(=S)N3N12 | false | CC1C(C)C2CC3C(C)C3C2C1C | N=C1NC(=S)N2C1=CC1CN12 | 196.235 | 48.9612 | 0.14057 | 4 | 2 | 21 | 53.57 |
CCCC1=NSC(=C1)C(CC)CN | CCCc1cc(C(CC)CN)sn1 | false | CCCC1CCC(C(CC)CC)C1 | c1cnsc1 | 198.335 | 58.1954 | 2.5479 | 3 | 1 | 31 | 38.91 |
CC1=CCC(C1)C1=C(C=CS1)C#C | C#Cc1ccsc1C1CC=C(C)C1 | false | CCC1CCCC1C1CCC(C)C1 | C1=CCC(c2cccs2)C1 | 188.295 | 57.986 | 3.5531 | 1 | 0 | 25 | 0 |
CCNC(=S)NC(=O)N(O)CC=C | C=CCN(O)C(=O)NC(=S)NCC | false | CCCC(C)CC(C)C(C)CCC | 203.267 | 53.4959 | 0.4676 | 3 | 3 | 26 | 64.6 | |
CC(=C)OC1=CC(Cl)=C2CC=CN12 | C=C(C)Oc1cc(Cl)c2n1C=CC2 | false | CC(C)CC1CC(C)C2CCCC12 | C1=Cn2cccc2C1 | 195.649 | 53.918 | 3.0807 | 2 | 0 | 23 | 14.16 |
CCS(=O)(=O)NN=C1OC=CC=N1 | CCS(=O)(=O)NN=c1nccco1 | false | CCC(C)(C)CCC1CCCCC1 | N=c1nccco1 | 203.223 | 44.6625 | -0.5704 | 5 | 1 | 22 | 84.56 |
CC(=O)C=COCS(=O)(=O)NC=C | C=CNS(=O)(=O)COC=CC(C)=O | false | CCCC(C)(C)CCCCC(C)C | 205.235 | 48.0255 | 0.1261 | 4 | 1 | 24 | 72.47 | |
CN1C(=O)SC2=C1OC(C2)=NN=C | C=NN=C1Cc2sc(=O)n(C)c2O1 | false | CCCC1CC2CC(C)C(C)C2C1 | N=C1Cc2sc(=O)[nH]c2O1 | 197.219 | 50.876 | 0.3958 | 6 | 0 | 20 | 55.95 |
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