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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1OC(C2=NN=NS2)=C(C)C1=C | C=C1C(C)=C(c2nnns2)OC1C | false | CC1CC(C2CCCC2)C(C)C1C | C=C1C=C(c2nnns2)OC1 | 195.247 | 49.985 | 1.639 | 5 | 0 | 22 | 47.9 |
CC1N(C)C2=C(OS1(=O)=O)C=NO2 | CC1N(C)c2oncc2OS1(=O)=O | false | CC1C2CCCC2CC(C)(C)C1C | O=S1(=O)CNc2oncc2O1 | 204.207 | 43.9158 | 0.179 | 6 | 0 | 21 | 72.64 |
OC1=C(OCC#C)C2=C(NN=N2)S1 | C#CCOc1c(O)sc2[nH]nnc12 | false | CCCCC1C(C)CC2CCCC21 | c1cc2nn[nH]c2s1 | 195.203 | 47.7585 | 0.737 | 5 | 2 | 18 | 71.03 |
CCCCC1=C2CC(C=C)C2=CS1 | C=CC1Cc2c1csc2CCCC | false | CCCCC1CCC2C(CC)CC12 | c1scc2c1CC2 | 192.327 | 59.573 | 3.9164 | 1 | 0 | 29 | 0 |
OCC1=NSC2=C1C=CN2OC=C | C=COn1ccc2c(CO)nsc21 | false | CCCC1CCC2C(CC)CCC12 | c1cc2cnsc2[nH]1 | 196.231 | 50.3098 | 1.1622 | 5 | 1 | 21 | 47.28 |
CCC(C)C(NC(N)=S)=C(C)C#C | C#CC(C)=C(NC(N)=S)C(C)CC | false | CCC(C)C(CC(C)C)C(C)CC | 196.319 | 60.9091 | 1.7729 | 1 | 2 | 29 | 38.05 | |
CC12CN1C(=O)C(C)(C)NS2(=O)=O | CC1(C)NS(=O)(=O)C2(C)CN2C1=O | false | CC1C2CC2(C)C(C)(C)CC1(C)C | O=C1CNS(=O)(=O)C2CN12 | 204.251 | 46.2525 | -0.7436 | 3 | 1 | 25 | 66.25 |
COC(C)(C(=O)C=C)C1=NC=NS1 | C=CC(=O)C(C)(OC)c1ncns1 | false | CCC(C)C(C)(CC)C1CCCC1 | c1ncsn1 | 198.247 | 49.474 | 1.1548 | 5 | 0 | 23 | 52.08 |
CCC1=CC2=C(CC=CC2C=O)S1 | CCc1cc2c(s1)CC=CC2C=O | false | CCC1CC2CCCC(CC)C2C1 | C1=CCc2sccc2C1 | 192.283 | 55.346 | 2.7053 | 2 | 0 | 25 | 17.07 |
CCC1=CC(=C)C2=NC=C(Cl)C=C12 | C=C1C=C(CC)c2cc(Cl)cnc21 | false | CCC1CC(C)C2CCC(C)CC12 | C=C1C=Cc2cccnc21 | 191.661 | 56.549 | 3.5552 | 1 | 0 | 23 | 12.89 |
ClC1=C2CCNN2C2=C1CNC2=N | N=C1NCc2c(Cl)c3n(c21)NCC3 | false | CC1CCC2C(C)C3CCCC3C12 | N=C1NCc2cc3n(c21)NCC3 | 196.641 | 51.0421 | 0.66967 | 3 | 3 | 22 | 52.84 |
CN1C2CNC2(C=O)C2=CSN=C12 | CN1c2nscc2C2(C=O)NCC12 | false | CCC12CCC1C(C)C1CCCC12 | c1snc2c1C1NCC1N2 | 195.247 | 50.0497 | -0.0411 | 5 | 1 | 22 | 45.23 |
CC1C(O)C1C1=C(O)C(O)=C(C)S1 | Cc1sc(C2C(C)C2O)c(O)c1O | false | CC1CC(C2C(C)C2C)C(C)C1C | c1csc(C2CC2)c1 | 200.259 | 50.2974 | 1.56192 | 4 | 3 | 25 | 60.69 |
O=C1CN=CNOCC2=C1C=CS2 | O=C1CN=CNOCc2sccc21 | false | CC1CCCCCCC2CCCC12 | O=C1CN=CNOCc2sccc21 | 196.231 | 49.9332 | 0.9939 | 5 | 1 | 21 | 50.69 |
CCC(O)C1=C(CC=C)C(Cl)=CO1 | C=CCc1c(Cl)coc1C(O)CC | false | CCCC1C(C)CCC1C(C)CC | c1ccoc1 | 200.665 | 52.8698 | 3.1049 | 2 | 1 | 26 | 33.37 |
CC=CS(=O)(=O)C1=NOC(C)C1=C | C=C1C(S(=O)(=O)C=CC)=NOC1C | false | CCCC(C)(C)C1CCC(C)C1C | C=C1C=NOC1 | 201.247 | 50.8558 | 1.2232 | 4 | 0 | 24 | 55.73 |
CCC1CC(C)NS(=O)(=O)N(O)C1 | CCC1CC(C)NS(=O)(=O)N(O)C1 | true | CCC1CC(C)CC(C)(C)C(C)C1 | O=S1(=O)NCCCCN1 | 208.283 | 48.408 | 0.3304 | 3 | 2 | 29 | 69.64 |
CC1C(C)S(=O)(=O)OC1C1CC1N | CC1C(C2CC2N)OS(=O)(=O)C1C | false | CC1CC1C1CC(C)(C)C(C)C1C | O=S1(=O)CCC(C2CC2)O1 | 205.279 | 48.5012 | 0.0868 | 4 | 1 | 28 | 69.39 |
CC=C1C(CO)CC2=C(O)SN=C12 | CC=C1c2nsc(O)c2CC1CO | false | CCC1CC2C(C)CCC2C1CC | C=C1CCc2csnc21 | 197.259 | 51.7096 | 1.4166 | 4 | 2 | 24 | 53.35 |
ClC1=CN2N3C(CC3=NC2=C1)C=O | O=CC1Cc2nc3cc(Cl)cn3n21 | false | CCC1CC2CC3CC(C)CC3C12 | c1cc2nc3n(n2c1)CC3 | 195.609 | 46.997 | 1.0853 | 4 | 0 | 19 | 39.3 |
C=C1OC2C(CS2(=O)=O)CN2CC12 | C=C1OC2C(CN3CC13)CS2(=O)=O | false | CC1CC2C(CC3CC13)CC2(C)C | C=C1OC2C(CN3CC13)CS2(=O)=O | 201.247 | 46.6508 | -0.4148 | 4 | 0 | 24 | 46.38 |
C(CC1=CSN=C1)CC1=NN=NO1 | c1nscc1CCCc1nnno1 | false | C1CCC(CCCC2CCCC2)C1 | c1nscc1CCCc1nnno1 | 196.235 | 46.232 | 1.0964 | 6 | 0 | 21 | 64.7 |
COS(=O)(=O)N(C)OC(C=C)=NN | C=CC(=NN)ON(C)S(=O)(=O)OC | false | CCC(CC)CC(C)C(C)(C)CC | 209.227 | 46.5962 | -0.8008 | 6 | 1 | 24 | 94.22 | |
CC#CC1=CC(CCC2CN2)=CS1 | CC#Cc1cc(CCC2CN2)cs1 | false | CCCC1CCC(CCC2CC2)C1 | c1cc(CCC2CN2)cs1 | 191.299 | 56.9827 | 2.0239 | 2 | 1 | 26 | 21.94 |
NC(=S)NC1CC2CN2C1C1CO1 | NC(=S)NC1CC2CN2C1C1CO1 | true | CC(C)CC1CC2CC2C1C1CC1 | C1OC1C1CCC2CN21 | 199.279 | 52.3481 | -0.9565 | 3 | 2 | 26 | 53.59 |
CN1C2CC(N)C1(C)C2S(O)(=O)=O | CN1C2CC(N)C1(C)C2S(=O)(=O)O | false | CC1CC2C(C)C1(C)C2C(C)(C)C | C1CC2CC1N2 | 206.267 | 47.885 | -0.9535 | 4 | 2 | 27 | 83.63 |
COC1=COC(C1)C1=NC(=O)NS1 | COC1=COC(c2nc(=O)[nH]s2)C1 | false | CCC1CCC(C2CCC(C)C2)C1 | O=c1nc(C2CC=CO2)s[nH]1 | 200.219 | 46.2697 | 0.7806 | 5 | 1 | 21 | 64.21 |
CC1CC(ON=C(C)C#C)S1(=O)=O | C#CC(C)=NOC1CC(C)S1(=O)=O | false | CCC(C)CCC1CC(C)C1(C)C | O=S1(=O)CCC1 | 201.247 | 49.8138 | 0.5452 | 4 | 0 | 24 | 55.73 |
CC1ONC(=S)NCC#CC1C=C | C=CC1C#CCNC(=S)NOC1C | false | CCC1CCCCC(C)CCC1C | S=C1NCC#CCCON1 | 196.275 | 55.7464 | 0.5898 | 2 | 2 | 25 | 33.29 |
COC1C2NC3C1C2N(C)S3(=O)=O | COC1C2NC3C1C2N(C)S3(=O)=O | true | CCC1C2CC3C1C2C(C)C3(C)C | O=S1(=O)NC2C3CC2C1N3 | 204.251 | 45.4695 | -1.4271 | 4 | 1 | 25 | 58.64 |
CC(=C)C1=NC(NC=O)=NC=C1Cl | C=C(C)c1nc(NC=O)ncc1Cl | false | CCCC1CCC(C)C(C(C)C)C1 | c1cncnc1 | 197.625 | 51.4367 | 1.7314 | 3 | 1 | 21 | 54.88 |
CC1=CCC2OC1C2C1=CSC=N1 | CC1=CCC2OC1C2c1cscn1 | false | CC1CCC2CC1C2C1CCCC1 | C1=CC2OC(C1)C2c1cscn1 | 193.271 | 51.89 | 2.3441 | 3 | 0 | 24 | 22.12 |
C=C1C=CS(=O)(=O)CC2NC2C#C1 | C=C1C#CC2NC2CS(=O)(=O)C=C1 | false | CC1CCC2CC2CC(C)(C)CC1 | C=C1C#CC2NC2CS(=O)(=O)C=C1 | 195.243 | 50.5545 | -0.1715 | 3 | 1 | 22 | 56.08 |
C=C1C=CC(=O)C2(CCO2)S1(=O)=O | C=C1C=CC(=O)C2(CCO2)S1(=O)=O | true | CC1CCC(C)C2(CCC2)C1(C)C | C=C1C=CC(=O)C2(CCO2)S1(=O)=O | 200.215 | 45.5068 | 0.1704 | 4 | 0 | 21 | 60.44 |
ON=C1OC2C(=C)C1C1=C2N=NS1 | C=C1C2OC(=NO)C1c1snnc12 | false | CCC1CC2C(C)C1C1CCCC21 | C=C1C2OC(=N)C1c1snnc12 | 195.203 | 44.8375 | 1.0505 | 6 | 1 | 18 | 67.6 |
NN(CC=C)C1=NS(=O)(=O)C2CC12 | C=CCN(N)C1=NS(=O)(=O)C2CC12 | false | CCCC(C)C1CC(C)(C)C2CC12 | O=S1(=O)N=CC2CC21 | 201.251 | 49.3402 | -0.5215 | 4 | 1 | 24 | 75.76 |
CC(CN)CC1=C(C=C)C(Cl)=CO1 | C=Cc1c(Cl)coc1CC(C)CN | false | CCC(C)CC1CCC(C)C1CC | c1ccoc1 | 199.681 | 55.7314 | 2.7133 | 2 | 1 | 27 | 39.16 |
CC(=C)C1=NOC(C2CNC2)=C1Cl | C=C(C)c1noc(C2CNC2)c1Cl | false | CC(C)C1CCC(C2CCC2)C1C | c1cc(C2CNC2)on1 | 198.653 | 51.8317 | 2.0479 | 3 | 1 | 24 | 38.06 |
OC1=CC(=N)N(CC(C#N)C#N)S1 | N#CC(C#N)Cn1sc(O)cc1=N | false | CCC(CC)CC1CC(C)CC1C | N=c1ccs[nH]1 | 194.219 | 44.5445 | 0.39803 | 6 | 2 | 19 | 96.59 |
CCOC=CS(=O)(=O)C=CC(N)=O | CCOC=CS(=O)(=O)C=CC(N)=O | true | CCCCCC(C)(C)CCC(C)C | 205.235 | 48.0202 | -0.0921 | 4 | 1 | 24 | 86.46 | |
CC1NCCC11OCS(=O)(=O)C1=O | CC1NCCC12OCS(=O)(=O)C2=O | false | CC1CCCC12CCC(C)(C)C2C | O=C1C2(CCNC2)OCS1(=O)=O | 205.235 | 44.6915 | -0.9639 | 5 | 1 | 24 | 72.47 |
CC1C(C2CC2O)N1C(=S)NN=C | C=NNC(=S)N1C(C)C1C1CC1O | false | CCCC(C)C1C(C)C1C1CC1C | C1CC1C1CN1 | 199.279 | 54.4855 | -0.07 | 3 | 2 | 26 | 47.63 |
CC=C(C=C)C1=C(Cl)C=CN1N=C | C=CC(=CC)c1c(Cl)ccn1N=C | false | CCC(CC)C1C(C)CCC1CC | c1cc[nH]c1 | 194.665 | 58.237 | 3.1945 | 2 | 0 | 24 | 17.29 |
CC=COC1CNC(=S)NC(=N)C1 | CC=COC1CNC(=S)NC(=N)C1 | true | CCCCC1CCC(C)CC(C)C1 | N=C1CCCNC(=S)N1 | 199.279 | 55.7671 | 0.75027 | 3 | 3 | 26 | 57.14 |
NC1=NC2=C(S1)C1(NC2C1O)C=O | Nc1nc2c(s1)C1(C=O)NC2C1O | false | CCC12CC(C3CC(C)CC31)C2C | c1nc2c(s1)C1CC2N1 | 197.219 | 46.1519 | -0.8617 | 6 | 3 | 20 | 88.24 |
OS(=O)(=O)C1NC1C1=NC2CC2N1 | O=S(=O)(O)C1NC1C1=NC2CC2N1 | false | CC(C)(C)C1CC1C1CC2CC2C1 | C1NC1C1=NC2CC2N1 | 203.223 | 45.024 | -1.6853 | 5 | 3 | 22 | 100.7 |
CC1C2CS(=O)(=O)C1CC2CCO | CC1C2CS(=O)(=O)C1CC2CCO | true | CCCC1CC2C(C)C1CC2(C)C | O=S1(=O)CC2CCC1C2 | 204.291 | 50.0386 | 0.438 | 3 | 1 | 29 | 54.37 |
O=S1(=O)NC2COC3C(C4OC24)C13 | O=S1(=O)NC2COC3C(C4OC24)C31 | false | CC1(C)CC2CCC3C(C4CC24)C31 | O=S1(=O)NC2COC3C(C4OC24)C31 | 203.219 | 41.5225 | -1.5474 | 4 | 1 | 22 | 67.93 |
OC1CC1OC(=O)C1CCS1(=O)=O | O=C(OC1CC1O)C1CCS1(=O)=O | false | CC1CC1CC(C)C1CCC1(C)C | O=C(OC1CC1)C1CCS1(=O)=O | 206.219 | 42.6956 | -1.1501 | 5 | 1 | 23 | 80.67 |
CNC1=C2C(=CS1)N=CC(O)=C2O | CNc1scc2ncc(O)c(O)c12 | false | CCC1CCC2CCC(C)C(C)C12 | c1cnc2cscc2c1 | 196.231 | 52.4963 | 1.7492 | 5 | 3 | 21 | 65.38 |
CC1N(O)C(=O)CNC2=C1N=CS2 | CC1c2ncsc2NCC(=O)N1O | false | CC1CCC2CCCC2C(C)C1C | O=C1CNc2scnc2CN1 | 199.235 | 47.6512 | 0.8474 | 5 | 2 | 22 | 65.46 |
CS(=O)(=O)C=C1CC(O)C(O)C1O | CS(=O)(=O)C=C1CC(O)C(O)C1O | true | CC1CC(CC(C)(C)C)C(C)C1C | C=C1CCCC1 | 208.235 | 45.5642 | -1.5987 | 5 | 3 | 25 | 94.83 |
CCC1C2CS(=O)(=O)OC(=N)NN12 | CCC1C2CS(=O)(=O)OC(=N)NN12 | true | CCC1C2CC(C)CC(C)(C)CC12 | N=C1NN2CC2CS(=O)(=O)O1 | 205.239 | 45.4402 | -0.75143 | 5 | 2 | 24 | 82.26 |
NC(=N)C#CCC1=CC=C(CO)S1 | N=C(N)C#CCc1ccc(CO)s1 | false | CCC1CCC(CCCC(C)C)C1 | c1ccsc1 | 194.259 | 53.6359 | 0.72227 | 3 | 3 | 23 | 70.1 |
CN1N=CC(C#C)C(O)CNC1=S | C#CC1C=NN(C)C(=S)NCC1O | false | CCC1CCC(C)C(C)CCC1C | S=C1NCCCC=NN1 | 197.263 | 55.1855 | -0.5976 | 3 | 2 | 24 | 47.86 |
CC=C(C1CC1)C1=NSN(C)C1=O | CC=C(c1nsn(C)c1=O)C1CC1 | false | CCC(C1CC1)C1CCC(C)C1C | C=C(c1ns[nH]c1=O)C1CC1 | 196.275 | 53.73 | 1.6551 | 4 | 0 | 25 | 34.89 |
ONC=C(CC(O)=O)C1=CSC=C1 | O=C(O)CC(=CNO)c1ccsc1 | false | CCCC(CC(C)C)C1CCCC1 | c1ccsc1 | 199.231 | 49.471 | 1.5425 | 4 | 3 | 22 | 69.56 |
CCC1(O)C=CC(=N)NOS1(=O)=O | CCC1(O)C=CC(=N)NOS1(=O)=O | true | CCC1(C)CCC(C)CCC1(C)C | N=C1C=CCS(=O)(=O)ON1 | 206.223 | 45.248 | -0.51693 | 5 | 3 | 23 | 99.48 |
COCC=C(CN)C1CNS1(=O)=O | COCC=C(CN)C1CNS1(=O)=O | true | CCCCC(CC)C1CCC1(C)C | O=S1(=O)CCN1 | 206.267 | 49.7239 | -1.1805 | 4 | 2 | 27 | 81.42 |
CC1C(C=CC2=CSN=N2)C1C#C | C#CC1C(C)C1C=Cc1csnn1 | false | CCC1C(C)C1CCC1CCCC1 | C(=CC1CC1)c1csnn1 | 190.271 | 53.92 | 2.0666 | 3 | 0 | 23 | 25.78 |
OCCCCCC1=CSN=C1C#C | C#Cc1nscc1CCCCCO | false | CCCCCCC1CCCC1CC | c1cnsc1 | 195.287 | 54.6898 | 1.8295 | 3 | 1 | 26 | 33.12 |
ON1C=CC(=C)CC2(CO2)S1(=O)=O | C=C1C=CN(O)S(=O)(=O)C2(CO2)C1 | false | CC1CCC(C)C(C)(C)C2(CC2)C1 | C=C1C=CNS(=O)(=O)C2(CO2)C1 | 203.219 | 44.1253 | 0.2075 | 4 | 1 | 22 | 70.14 |
C1OC2=CNOC2=NC2=CSN=C12 | C1=C2OCc3nscc3N=C2ON1 | false | C1CC2CCC3CCCC3CC2C1 | C1=C2OCc3nscc3N=C2ON1 | 195.203 | 46.3017 | 1.0795 | 6 | 1 | 18 | 55.74 |
COC12CC(CCO1)C1=C2SC=N1 | COC12CC(CCO1)c1ncsc12 | false | CCC12CCCC(C1)C1CCCC12 | c1nc2c(s1)C1CC2CCO1 | 197.259 | 48.728 | 1.8499 | 4 | 0 | 24 | 31.35 |
CC1C=C2NC(=S)NC2CCN1C | CC1C=C2NC(=S)NC2CCN1C | true | CC1CC2CCC(C)C(C)CC2C1 | S=C1NC2=CCNCCC2N1 | 197.307 | 57.4494 | 0.4406 | 2 | 2 | 28 | 27.3 |
NC1=C2N(C=C1C#C)C1=CSC=C21 | C#Cc1cn2c(c1N)-c1cscc1-2 | false | CCC1CC2C3CCCC3C2C1C | c1cc2n(c1)-c1cscc1-2 | 186.239 | 54.9874 | 2.0827 | 3 | 1 | 19 | 30.95 |
CC1(CO)CC=CS(=O)(=O)OC=C1 | CC1(CO)C=COS(=O)(=O)C=CC1 | false | CCC1(C)CCCC(C)(C)CCC1 | O=S1(=O)C=CCCC=CO1 | 204.247 | 48.0946 | 0.7625 | 4 | 1 | 25 | 63.6 |
COC(=C)C12CC(NC(=S)N1)C2N | C=C(OC)C12CC(NC(=S)N1)C2N | false | CCC(C)C12CC(C)CC(C1)C2C | S=C1NC2CC(C2)N1 | 199.279 | 54.1298 | -0.5374 | 3 | 3 | 26 | 59.31 |
CNC1=CC(Cl)=C(NC=O)N=C1N | CNc1cc(Cl)c(NC=O)nc1N | false | CCCC1CC(C)C(CC)CC1C | c1ccncc1 | 200.629 | 52.8928 | 0.9272 | 4 | 3 | 22 | 80.04 |
CNC(CNS(=O)(=O)C1CO1)C=O | CNC(C=O)CNS(=O)(=O)C1CO1 | false | CCC(CC)CCC(C)(C)C1CC1 | C1CO1 | 208.239 | 45.5742 | -1.951 | 5 | 2 | 25 | 87.8 |
NCC12CC=CNS(=O)(=O)CC1O2 | NCC12CC=CNS(=O)(=O)CC1O2 | true | CCC12CCCCC(C)(C)CC1C2 | O=S1(=O)CC2OC2CC=CN1 | 204.251 | 47.3379 | -1.0805 | 4 | 2 | 25 | 84.72 |
CCCN1CCC2=C(C1)NSC2=O | CCCN1CCc2c([nH]sc2=O)C1 | false | CCCC1CCC2C(C)CCC2C1 | O=c1s[nH]c2c1CCNC2 | 198.291 | 54.2117 | 1.2045 | 3 | 1 | 27 | 36.1 |
NC1CNS(=O)(=O)NCC=C1CO | NC1CNS(=O)(=O)NCC=C1CO | true | CCC1CCCC(C)(C)CCC1C | O=S1(=O)NCC=CCCN1 | 207.255 | 48.0694 | -2.33 | 4 | 4 | 26 | 104.45 |
CC12CC(NCCOCO1)S2(=O)=O | CC12CC(NCCOCO1)S2(=O)=O | true | CC12CCCCCCC(C1)C2(C)C | O=S1(=O)C2CC1OCOCCN2 | 207.251 | 45.6365 | -0.5589 | 5 | 1 | 26 | 64.63 |
OC1C2CC(C2C=C)S(=O)(=O)C1O | C=CC1C2CC1S(=O)(=O)C(O)C2O | false | CCC1C2CC1C(C)(C)C(C)C2C | O=S1(=O)CCC2CC1C2 | 204.247 | 46.5154 | -0.7152 | 4 | 2 | 25 | 74.6 |
NC1=C2N(CC=C)C3CC3C2=CS1 | C=CCN1c2c(csc2N)C2CC21 | false | CCCC1C2CC2C2CCC(C)C12 | c1scc2c1NC1CC21 | 192.287 | 57.4204 | 2.1922 | 3 | 1 | 25 | 29.26 |
CC1COCC(=C1)C1=CC(Cl)=CO1 | CC1C=C(c2cc(Cl)co2)COC1 | false | CC1CCCC(C2CCC(C)C2)C1 | C1=C(c2ccco2)COCC1 | 198.649 | 51.678 | 2.9827 | 2 | 0 | 24 | 22.37 |
NC(=S)N1C=NC(CCC1=N)C=O | N=C1CCC(C=O)N=CN1C(N)=S | false | CCC1CCC(C)C(C(C)C)CC1 | N=C1CCCN=CN1 | 198.251 | 53.9291 | -0.10113 | 4 | 2 | 23 | 82.54 |
CC(C=NN=C)C(=O)S(=O)(=O)NO | C=NN=CC(C)C(=O)S(=O)(=O)NO | false | CCCCC(C)C(C)C(C)(C)CC | 207.211 | 46.054 | -0.8559 | 6 | 2 | 22 | 108.19 | |
NCC1CC2CN2C2=CNSC2=N1 | NCC1CC2CN2C2=CNSC2=N1 | true | CCC1CC2CCCC2C2CC2C1 | C1=C2C(=NCCC3CN23)SN1 | 196.279 | 54.1981 | -0.1071 | 5 | 2 | 25 | 53.42 |
OC1=C2N(C=C1C#N)C=NC=C2Cl | N#Cc1cn2cncc(Cl)c2c1O | false | CCC1CC2CCCC(C)C2C1C | c1cc2ccncn2c1 | 193.593 | 46.5818 | 1.56498 | 4 | 1 | 17 | 61.32 |
CCC(CNC1=CN=CS1)C1CO1 | CCC(CNc1cncs1)C1CO1 | false | CCC(CCC1CCCC1)C1CC1 | c1ncc(NCCC2CO2)s1 | 198.291 | 54.1247 | 1.98 | 4 | 1 | 27 | 37.45 |
CCC(NC)C1CC2=C(N1)C=CS2 | CCC(NC)C1Cc2sccc2N1 | false | CCC(CC)C1CC2CCCC2C1 | c1cc2c(s1)CCN2 | 196.319 | 58.5724 | 2.0827 | 3 | 2 | 29 | 24.06 |
CC1=NNS(=O)(=O)C=CNCC#C1 | CC1=NNS(=O)(=O)C=CNCC#C1 | true | CC1CCCCCCC(C)(C)CC1 | O=S1(=O)C=CNCC#CC=NN1 | 199.235 | 50.0832 | -0.6405 | 4 | 2 | 22 | 70.56 |
CC(C)C(N)(CS(O)(=O)=O)C(C)=C | C=C(C)C(N)(CS(=O)(=O)O)C(C)C | false | CC(C)C(C)(CC(C)(C)C)C(C)C | 207.295 | 52.986 | 0.8038 | 3 | 2 | 30 | 80.39 | |
NC1CCC2=C1CNC1=C2SC=C1 | NC1CCC2=C1CNc1ccsc12 | false | CC1CCC2C1CCC1CCCC12 | c1cc2c(s1)C1=C(CCC1)CN2 | 192.287 | 56.9381 | 2.0483 | 3 | 2 | 25 | 38.05 |
O=C1CN2CCC(C2)C2=C1SC=N2 | O=C1CN2CCC(C2)c2ncsc21 | false | CC1CC2CCC(C2)C2CCCC12 | O=C1CN2CCC(C2)c2ncsc21 | 194.259 | 50.2425 | 1.1287 | 4 | 0 | 23 | 33.2 |
O=C1CC(C2CN2)C2=C(O1)SN=C2 | O=C1CC(C2CN2)c2cnsc2O1 | false | CC1CC2CCCC2C(C2CC2)C1 | O=C1CC(C2CN2)c2cnsc2O1 | 196.231 | 46.8977 | 0.5076 | 5 | 1 | 21 | 61.13 |
CC1COCC(O1)C#CS(O)(=O)=O | CC1COCC(C#CS(=O)(=O)O)O1 | false | CC1CCCC(CCC(C)(C)C)C1 | C1COCCO1 | 206.219 | 44.4786 | -0.361 | 4 | 1 | 23 | 72.83 |
CC1=C(O)NC=C(Cl)C1=NNC=O | Cc1c(O)[nH]cc(Cl)c1=NNC=O | false | CCCCC1C(C)CCC(C)C1C | N=c1cc[nH]cc1 | 201.613 | 46.9672 | 0.24382 | 3 | 3 | 21 | 77.48 |
CC12CC(C1)C(CN)NNC(=S)N2 | CC12CC(C1)C(CN)NNC(=S)N2 | true | CCC1CCC(C)CC2(C)CC1C2 | S=C1NNCC2CC(C2)N1 | 200.311 | 55.9765 | -0.5353 | 3 | 4 | 29 | 62.11 |
CNS(=O)(=O)C(C)C1CC1NC=O | CNS(=O)(=O)C(C)C1CC1NC=O | true | CCCC1CC1C(C)C(C)(C)CC | C1CC1 | 206.267 | 48.5362 | -0.9414 | 3 | 2 | 27 | 75.27 |
CC12CNC3=NSC(=N)N3C1CO2 | CC12CNc3nsc(=N)n3C1CO2 | false | CC1CCC2CCC3(C)CCC3C12 | N=c1snc2n1C1COC1CN2 | 198.251 | 47.8424 | 0.17957 | 6 | 2 | 23 | 62.93 |
NS(=O)(=O)CC(CC(=O)C=O)C#C | C#CC(CC(=O)C=O)CS(N)(=O)=O | false | CCC(C)CC(CC)CC(C)(C)C | 203.219 | 45.9852 | -1.3176 | 4 | 1 | 22 | 94.3 | |
CC=CC(=O)ON1C2CC2NC1=S | CC=CC(=O)ON1C(=S)NC2CC21 | false | CCCC(C)CC1C(C)CC2CC21 | S=C1NC2CC2N1 | 198.247 | 50.6717 | 0.3517 | 3 | 1 | 23 | 41.57 |
NC1=CSC2=C1OCC2(O)CC=C | C=CCC1(O)COc2c(N)csc21 | false | CCCC1(C)CCC2C(C)CCC21 | c1cc2c(s1)CCO2 | 197.259 | 52.9372 | 1.4864 | 4 | 2 | 24 | 55.48 |
CC#CC(OS(=O)(=O)NC=C)C#C | C#CC(C#CC)OS(=O)(=O)NC=C | false | CCCC(CC)CC(C)(C)CCC | 199.231 | 49.4085 | 0.006 | 3 | 1 | 22 | 55.4 | |
CC1=C2C(OC(=N)C=C2Cl)=NN1N | Cc1c2c(Cl)cc(=N)oc2nn1N | false | CC1CC(C)C2C(C1)CC(C)C2C | N=c1ccc2c[nH]nc2o1 | 198.613 | 47.7511 | 0.78439 | 5 | 2 | 20 | 80.83 |
CN1CC(CC2=NOCO2)NC1=S | CN1CC(CC2=NOCO2)NC1=S | true | CC1CC(CC2CCCC2)CC1C | S=C1NCC(CC2=NOCO2)N1 | 201.251 | 51.2407 | -0.1172 | 4 | 1 | 24 | 46.09 |
CCC1NC(C=C)S(=O)(=O)OC=C1 | C=CC1NC(CC)C=COS1(=O)=O | false | CCC1CCCC(C)(C)C(CC)C1 | O=S1(=O)CNCC=CO1 | 203.263 | 50.3445 | 0.7404 | 4 | 1 | 26 | 55.4 |
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