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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CNC1=NC(C)C2=C(O1)SN=C2C | CNC1=NC(C)c2c(C)nsc2O1 | false | CCC1CC(C)C2C(C)CCC2C1 | C1=NCc2cnsc2O1 | 197.263 | 52.3887 | 1.48032 | 5 | 1 | 24 | 46.51 |
NC1CC1N1CC2=C(SN=C12)C#C | C#Cc1snc2c1CN2C1CC1N | false | CCC1CCC2C1CC2C1CC1C | c1snc2c1CN2C1CC1 | 191.259 | 52.6124 | 0.544 | 4 | 1 | 22 | 42.15 |
CCC1=C2CCN=CN2S(=O)(=O)C1 | CCC1=C2CCN=CN2S(=O)(=O)C1 | true | CCC1CC(C)(C)C2CCCCC12 | O=S1(=O)CC=C2CCN=CN21 | 200.263 | 50.9188 | 0.7279 | 3 | 0 | 25 | 49.74 |
OC1C(O)C1N1C2CC2NS1(=O)=O | O=S1(=O)NC2CC2N1C1C(O)C1O | false | CC1C(C)C1C1C2CC2CC1(C)C | O=S1(=O)NC2CC2N1C1CC1 | 206.223 | 41.8891 | -2.6187 | 4 | 3 | 23 | 89.87 |
COC1=CC(C(=C)C#C)=C(CO)S1 | C#CC(=C)c1cc(OC)sc1CO | false | CCC1CC(CC)C(C(C)CC)C1 | c1ccsc1 | 194.255 | 54.6608 | 1.8954 | 3 | 1 | 23 | 29.46 |
CCS(=O)(=O)C12CCCOCC1O2 | CCS(=O)(=O)C12CCCOCC1O2 | true | CCC(C)(C)C12CCCCCC1C2 | C1COCC2OC2C1 | 206.263 | 47.1178 | 0.3266 | 4 | 0 | 27 | 55.9 |
CC=CC1=CC(O)=C(S1)N(O)C=N | CC=Cc1cc(O)c(N(O)C=N)s1 | false | CCCC1CC(C)C(C(C)CC)C1 | c1ccsc1 | 198.247 | 53.741 | 2.28947 | 4 | 3 | 23 | 67.55 |
CC1=C(C(CN)=CS1)C1(C)CCO1 | Cc1scc(CN)c1C1(C)CCO1 | false | CCC1CCC(C)C1C1(C)CCC1 | c1cc(C2CCO2)cs1 | 197.303 | 54.8684 | 2.15072 | 3 | 1 | 28 | 35.25 |
NC12CC3CN3S(=O)(=O)C1NN=C2 | NC12C=NNC1S(=O)(=O)N1CC1C2 | false | CC12CCCC1C(C)(C)C1CC1C2 | O=S1(=O)C2NN=CC2CC2CN21 | 202.239 | 46.3649 | -1.9833 | 5 | 2 | 23 | 87.56 |
CC(=N)NC1=C(C)CCNS1(=O)=O | CC(=N)NC1=C(C)CCNS1(=O)=O | true | CC(C)CC1C(C)CCCC1(C)C | O=S1(=O)C=CCCN1 | 203.267 | 50.7759 | 0.12777 | 3 | 3 | 26 | 82.05 |
CC1CC(O)S(=O)(=O)C1CC=NO | CC1CC(O)S(=O)(=O)C1CC=NO | true | CCCCC1C(C)CC(C)C1(C)C | O=S1(=O)CCCC1 | 207.251 | 47.3911 | -0.0219 | 5 | 2 | 26 | 86.96 |
NCCC=C1C2CC2C2=C1C=NS2 | NCCC=C1c2cnsc2C2CC12 | false | CCCCC1C2CCCC2C2CC12 | C=C1c2cnsc2C2CC12 | 192.287 | 54.6104 | 1.9924 | 3 | 1 | 25 | 38.91 |
CC1=C(O)SC(=C1)C(N)C(=N)NO | Cc1cc(C(N)C(=N)NO)sc1O | false | CCC(C)C(C)C1CC(C)C(C)C1 | c1ccsc1 | 201.251 | 50.2981 | 0.71799 | 5 | 5 | 24 | 102.36 |
OCCS(=O)(=O)C12CC(O1)C1NC21 | O=S(=O)(CCO)C12CC(O1)C1NC12 | false | CCCC(C)(C)C12CC(C1)C1CC12 | C1C2OC1C1NC21 | 205.235 | 43.8053 | -1.7673 | 5 | 2 | 24 | 85.54 |
CC1C(N)C1CC1=NOS(=O)(=O)C1 | CC1C(N)C1CC1=NOS(=O)(=O)C1 | true | CC1C(C)C1CC1CCC(C)(C)C1 | O=S1(=O)CC(CC2CC2)=NO1 | 204.251 | 47.5532 | -0.3143 | 5 | 1 | 25 | 81.75 |
NCCNC(C1CC1)C1=CSC=N1 | NCCNC(c1cscn1)C1CC1 | false | CCCCC(C1CCCC1)C1CC1 | c1nc(CC2CC2)cs1 | 197.307 | 54.6361 | 1.1425 | 4 | 2 | 28 | 50.94 |
CC=C1CONC2=NSC(C#C)=C12 | C#Cc1snc2c1C(=CC)CON2 | false | CCC1CCCC2CCC(CC)C12 | C=C1CONc2nscc21 | 192.243 | 53.2747 | 1.8848 | 4 | 1 | 21 | 34.15 |
OC1COC11CCNC(=S)NOC1 | OC1COC12CCNC(=S)NOC2 | false | CC1CCCC2(CCC1)CCC2C | S=C1NCCC2(CCO2)CON1 | 204.251 | 48.9952 | -1.0843 | 4 | 3 | 25 | 62.75 |
CC(=C)C1=CC2NS(=O)(=O)C2OC1 | C=C(C)C1=CC2NS(=O)(=O)C2OC1 | false | CC(C)C1CCC2C(C1)CC2(C)C | O=S1(=O)NC2C=CCOC21 | 201.247 | 48.4805 | 0.1468 | 3 | 1 | 24 | 55.4 |
CC#CC1=C(CC(C)N)C(=N)SN1 | CC#Cc1[nH]sc(=N)c1CC(C)N | false | CCCC1CCC(C)C1CC(C)C | N=c1cc[nH]s1 | 195.291 | 54.4298 | 0.81677 | 3 | 3 | 26 | 65.66 |
CCC12CNNS(=O)(=O)C1(C)N2C | CCC12CNNS(=O)(=O)C1(C)N2C | true | CCC12CCCC(C)(C)C1(C)C2C | O=S1(=O)NNCC2NC21 | 205.283 | 49.2482 | -0.7656 | 4 | 2 | 28 | 61.21 |
ClC1=CNN=C1CNC1=NC=CS1 | Clc1c[nH]nc1CNc1nccs1 | false | CC1CCCC1CCC1CCCC1 | c1csc(NCc2cc[nH]n2)n1 | 214.681 | 53.0384 | 2.1317 | 4 | 2 | 20 | 53.6 |
CC=C1CC(C(N)=N)C2=C1C=CS2 | CC=C1CC(C(=N)N)c2sccc21 | false | CCC1CC(C(C)C)C2CCCC12 | C=C1CCc2sccc21 | 192.287 | 57.2421 | 2.57467 | 2 | 2 | 25 | 49.87 |
CC(C=C)S(=O)(=O)ON=C(C)NO | C=CC(C)S(=O)(=O)ON=C(C)NO | false | CCC(C)CCC(C)(C)C(C)CC | 208.239 | 47.695 | 0.2195 | 5 | 2 | 25 | 87.99 | |
CC(OC1=NC(=N)NS1)(C=C)C#C | C#CC(C)(C=C)Oc1nc(=N)[nH]s1 | false | CCC(C)(CC)CC1CCC(C)C1 | N=c1ncs[nH]1 | 195.247 | 50.3824 | 0.90737 | 4 | 2 | 22 | 61.76 |
CC1CC2(CN2)C2CS(=O)(=O)C=C12 | CC1CC2(CN2)C2CS(=O)(=O)C=C12 | true | CC1CC2(CC2)C2CC(C)(C)CC12 | O=S1(=O)C=C2CCC3(CN3)C2C1 | 199.275 | 49.8745 | 0.2967 | 3 | 1 | 26 | 56.08 |
CC(C(N)=N)=C1C(=O)CCS1(=O)=O | CC(C(=N)N)=C1C(=O)CCS1(=O)=O | false | CC(C)C(C)C1C(C)CCC1(C)C | C=C1C(=O)CCS1(=O)=O | 202.235 | 48.0249 | -0.41603 | 4 | 2 | 23 | 101.08 |
CNC1CC=CCC1OS(C)(=O)=O | CNC1CC=CCC1OS(C)(=O)=O | true | CCC1CCCCC1CC(C)(C)C | C1=CCCCC1 | 205.279 | 50.9385 | 0.2692 | 4 | 1 | 28 | 55.4 |
CC1CC2(CC2)C(CNC(N)=S)N1 | CC1CC2(CC2)C(CNC(N)=S)N1 | true | CC(C)CCC1CC(C)CC12CC2 | C1CC2(CC2)CN1 | 199.323 | 57.4578 | 0.3502 | 2 | 3 | 30 | 50.08 |
CC12CCC3C(C1N2)S(=O)(=O)N3N | CC12CCC3C(C1N2)S(=O)(=O)N3N | true | CC1C2CCC3(C)CC3C2C1(C)C | O=S1(=O)NC2CCC3NC3C21 | 203.267 | 47.0849 | -1.233 | 4 | 2 | 26 | 85.34 |
NC1=COC(CC2CNC2=O)=C1Cl | Nc1coc(CC2CNC2=O)c1Cl | false | CC1CCC1CC1CCC(C)C1C | O=C1NCC1Cc1ccco1 | 200.625 | 48.3341 | 0.8037 | 3 | 2 | 22 | 68.26 |
ClC1=CN=CN=C1OC(=O)C1CC1 | O=C(Oc1ncncc1Cl)C1CC1 | false | CC(CC1CCCCC1C)C1CC1 | O=C(Oc1ccncn1)C1CC1 | 198.609 | 45.401 | 1.4454 | 4 | 0 | 20 | 52.08 |
CON1C(=N)SN=C1CC(C)CO | COn1c(CC(C)CO)nsc1=N | false | CCC(C)CC1CCC(C)C1CC | N=c1[nH]cns1 | 203.267 | 48.4165 | -0.34663 | 6 | 2 | 26 | 71.13 |
CCNC1=CC(CNN=CC)=CS1 | CC=NNCc1csc(NCC)c1 | false | CCCCCC1CCC(CCC)C1 | c1ccsc1 | 197.307 | 59.4884 | 2.2752 | 4 | 2 | 28 | 36.42 |
CCC(C)N1C=C(CCN)SC1=N | CCC(C)n1cc(CCN)sc1=N | false | CCCC1CC(C)C(C(C)CC)C1 | N=c1[nH]ccs1 | 199.323 | 55.9241 | 1.50127 | 4 | 2 | 30 | 54.8 |
COC1=CCCCC2=CSC(=O)N12 | COC1=CCCCc2csc(=O)n21 | false | CCC1CCCCC2CCC(C)C12 | O=c1scc2n1C=CCCC2 | 197.259 | 52.799 | 1.6909 | 4 | 0 | 24 | 31.23 |
COC(=O)C(=C)C(NC(N)=S)C=C | C=CC(NC(N)=S)C(=C)C(=O)OC | false | CCC(C)C(C)C(CC)CC(C)C | 200.263 | 55.0621 | 0.1034 | 3 | 2 | 25 | 64.35 | |
C=C1C2C3COC2C3CCS1(=O)=O | C=C1C2C3COC2C3CCS1(=O)=O | true | CC1C2C3CCC2C3CCC1(C)C | C=C1C2C3COC2C3CCS1(=O)=O | 200.259 | 47.7538 | 0.5796 | 3 | 0 | 25 | 43.37 |
CC1N2C(=S)NC=CCC(C)C12C | CC1CC=CNC(=S)N2C(C)C12C | false | CC1CCCCC(C)C2(C)C(C)C12 | S=C1NC=CCCC2CN12 | 196.319 | 58.3607 | 1.8772 | 1 | 1 | 29 | 15.04 |
C1NC11C=NN2CC3=C(C=NS3)C12 | C1=NN2Cc3sncc3C2C12CN2 | false | C1CC2CC3CCC4(CC4)C3C2C1 | C1=NN2Cc3sncc3C2C12CN2 | 192.247 | 49.6237 | 0.3412 | 5 | 1 | 21 | 50.43 |
CN1N=CC2CC(O2)S(=O)(=O)C1=N | CN1N=CC2CC(O2)S(=O)(=O)C1=N | true | CC1CCC2CC(C2)C(C)(C)C1C | N=C1NN=CC2CC(O2)S1(=O)=O | 203.223 | 46.1795 | -0.61783 | 5 | 1 | 22 | 82.82 |
NC1=CC2=C(CNC(C=O)C2O)S1 | Nc1cc2c(s1)CNC(C=O)C2O | false | CCC1CCC2CC(C)CC2C1C | c1cc2c(s1)CNCC2 | 198.247 | 50.3829 | 0.0344 | 5 | 3 | 23 | 75.35 |
NC=C(C(O)CC1CN1)S(N)(=O)=O | NC=C(C(O)CC1CN1)S(N)(=O)=O | true | CCC(C(C)CC1CC1)C(C)(C)C | C1CN1 | 207.255 | 47.7921 | -2.2022 | 5 | 4 | 26 | 128.35 |
CC12CC(O1)C(=O)N1N=CC(Cl)=C21 | CC12CC(O1)C(=O)n1ncc(Cl)c12 | false | CC1CCC2C(C)C3CC(C)(C3)C12 | O=C1C2CC(O2)c2ccnn21 | 198.609 | 44.7055 | 1.1944 | 4 | 0 | 20 | 44.12 |
C#CC1=C2SN=NC2=C2SC=NN12 | C#Cc1c2snnc2c2scnn12 | false | CCC1C2CCCC2C2CCCC12 | c1nn2cc3snnc3c2s1 | 206.255 | 51.977 | 1.3818 | 6 | 0 | 15 | 43.08 |
O=S1(=O)C=CC2C=NN=CC22CN12 | O=S1(=O)C=CC2C=NN=CC23CN31 | false | CC1(C)CCC2CCCCC23CC13 | O=S1(=O)C=CC2C=NN=CC23CN31 | 197.219 | 47.9708 | -0.4157 | 4 | 0 | 20 | 61.87 |
CN1CC=C(C1)C1=C(N)C=C(O)S1 | CN1CC=C(c2sc(O)cc2N)C1 | false | CC1CCC(C2CC(C)CC2C)C1 | C1=C(c2cccs2)CNC1 | 196.275 | 55.8702 | 1.3647 | 4 | 2 | 25 | 49.49 |
COC1=C(C)CC2C1C1=NSN=C21 | COC1=C(C)CC2c3nsnc3C12 | false | CCC1C(C)CC2C3CCCC3C12 | C1=CC2c3nsnc3C2C1 | 194.259 | 49.717 | 2.043 | 4 | 0 | 23 | 35.01 |
CC1(OCC=C1C#C)S(=O)(=O)NO | C#CC1=CCOC1(C)S(=O)(=O)NO | false | CCC1CCCC1(C)C(C)(C)CC | C1=CCOC1 | 203.219 | 45.115 | -0.399 | 4 | 2 | 22 | 75.63 |
CCC1CNC11C=CC2=NSC=C12 | CCC1CNC12C=Cc1nscc12 | false | CCC1CCC12CCC1CCCC12 | C1=CC2(CCN2)c2csnc21 | 192.287 | 54.6097 | 1.9946 | 3 | 1 | 25 | 24.92 |
NC1=C(OC=C1Cl)C(O)(C=C)C#C | C#CC(O)(C=C)c1occ(Cl)c1N | false | CCC(C)(CC)C1CCC(C)C1C | c1ccoc1 | 197.621 | 51.0572 | 1.522 | 3 | 2 | 21 | 59.39 |
CS(=O)(=O)OCC(N)C=COC=C | C=COC=CC(N)COS(C)(=O)=O | false | CCCCCC(C)CCC(C)(C)C | 207.251 | 49.1932 | -0.0363 | 5 | 1 | 26 | 78.62 | |
CN(C)C(=S)NC(CC(C)=O)C#N | CC(=O)CC(C#N)NC(=S)N(C)C | false | CCC(CC(C)C)CC(C)C(C)C | 199.279 | 54.1197 | 0.29378 | 3 | 1 | 26 | 56.13 | |
CNN=CC(=C)C=CC1=NSN=C1 | C=C(C=Cc1cnsn1)C=NNC | false | CCCCC(C)CCC1CCCC1 | c1cnsn1 | 194.263 | 55.6347 | 1.3127 | 5 | 1 | 23 | 50.17 |
CN1CC1C1=C2NCCC2=C(N)S1 | CN1CC1c1sc(N)c2c1NCC2 | false | CC1CC(C2CC2C)C2CCCC12 | c1sc(C2CN2)c2c1CCN2 | 195.291 | 56.2961 | 1.2848 | 4 | 2 | 26 | 41.06 |
COC1(C=NN=C1)C(C)S(O)(=O)=O | COC1(C(C)S(=O)(=O)O)C=NN=C1 | false | CCC1(C(C)C(C)(C)C)CCCC1 | C1=NN=CC1 | 206.223 | 47.7346 | -0.2819 | 5 | 1 | 23 | 88.32 |
CC1CCC2C3C(OS2(=O)=O)C3O1 | CC1CCC2C3C(O1)C3OS2(=O)=O | false | CC1CCC2C3C(C1)C3CC2(C)C | O=S1(=O)OC2C3OCCCC1C32 | 204.247 | 44.6398 | 0.2809 | 4 | 0 | 25 | 52.6 |
CC1C2=C(OC(C)=C1CO)C=CS2 | CC1=C(CO)C(C)c2sccc2O1 | false | CCC1C(C)CC2CCCC2C1C | C1=COc2ccsc2C1 | 196.271 | 53.1478 | 2.5103 | 3 | 1 | 25 | 29.46 |
OC1C(CC2=CC(Cl)=CN=C12)C=C | C=CC1Cc2cc(Cl)cnc2C1O | false | CCC1CC2CC(C)CCC2C1C | c1cnc2c(c1)CCC2 | 195.649 | 51.5978 | 2.1267 | 2 | 1 | 23 | 33.12 |
CCC#CC=CC1=C(O)C=C(C)S1 | CCC#CC=Cc1sc(C)cc1O | false | CCCCCCC1CC(C)CC1C | c1ccsc1 | 192.283 | 57.8218 | 3.18872 | 2 | 1 | 25 | 20.23 |
C1NN=CCC2NC1C1=C2SC=C1 | C1=NNCC2NC(C1)c1sccc12 | false | C1CCC2CC(CC1)C1CCCC21 | C1=NNCC2NC(C1)c1sccc12 | 193.275 | 54.0484 | 1.4126 | 4 | 2 | 24 | 36.42 |
CCC1=NN=C(OCC2CC2C)S1 | CCc1nnc(OCC2CC2C)s1 | false | CCC1CCC(CCC2CC2C)C1 | c1nnc(OCC2CC2)s1 | 198.291 | 52.053 | 2.1353 | 4 | 0 | 27 | 35.01 |
CC1OC2(CCCC2)S(=O)(=O)C1O | CC1OC2(CCCC2)S(=O)(=O)C1O | true | CC1CC2(CCCC2)C(C)(C)C1C | O=S1(=O)CCOC12CCCC2 | 206.263 | 46.6726 | 0.4086 | 4 | 1 | 27 | 63.6 |
CC=NNS(=O)(=O)NCC#CCO | CC=NNS(=O)(=O)NCC#CCO | true | CCCCCCC(C)(C)CCCC | 205.239 | 49.086 | -1.5882 | 4 | 3 | 24 | 90.79 | |
OCC1=C(OC2=C1N=NS2)N1CC1 | OCc1c(N2CC2)oc2snnc12 | false | CCC1C2CCCC2CC1C1CC1 | c1c(N2CC2)oc2snnc12 | 197.219 | 47.8168 | 0.5966 | 6 | 1 | 20 | 62.16 |
CC1=C2C=NOC2S(=O)(=O)C(=C)C1 | C=C1CC(C)=C2C=NOC2S1(=O)=O | false | CC1CC(C)C(C)(C)C2CCCC12 | C=C1CC=C2C=NOC2S1(=O)=O | 199.231 | 48.7418 | 0.9772 | 4 | 0 | 22 | 55.73 |
ONC1=COC2=C1SC(C=CO)=C2 | OC=Cc1cc2occ(NO)c2s1 | false | CCCC1CC2CCC(CC)C2C1 | c1cc2sccc2o1 | 197.215 | 51.163 | 2.8241 | 5 | 3 | 20 | 65.63 |
CC(OC=O)C12CN1C(=S)NC2C | CC1NC(=S)N2CC12C(C)OC=O | false | CCCC(C)C12CC1C(C)CC2C | S=C1NCC2CN12 | 200.263 | 51.2437 | -0.1211 | 3 | 1 | 25 | 41.34 |
CNC(CS(N)(=O)=O)C1=CC=NS1 | CNC(CS(N)(=O)=O)c1ccns1 | false | CCC(CC(C)(C)C)C1CCCC1 | c1cnsc1 | 221.307 | 51.8889 | -0.3079 | 5 | 2 | 24 | 85.08 |
CC(O)C1(O)C=CC=CNS1(=O)=O | CC(O)C1(O)C=CC=CNS1(=O)=O | true | CC(C)C1(C)CCCCCC1(C)C | O=S1(=O)CC=CC=CN1 | 205.235 | 46.9661 | -0.9413 | 4 | 3 | 24 | 86.63 |
CC12N=CN=C1NCS(=O)(=O)C2=C | C=C1C2(C)N=CN=C2NCS1(=O)=O | false | CC1C(C)(C)CCC2CCCC21C | C=C1C2N=CN=C2NCS1(=O)=O | 199.235 | 50.3945 | -0.3253 | 5 | 1 | 22 | 70.89 |
CC1CC2C3OC1S(=O)(=O)C2C3O | CC1CC2C3OC1S(=O)(=O)C2C3O | true | CC1CC2C3CC1C(C)(C)C2C3C | O=S1(=O)C2CCC3C(CC31)O2 | 204.247 | 44.6466 | -0.4748 | 4 | 1 | 25 | 63.6 |
CN1N=CN=C1C#CS(=O)(=O)CO | Cn1ncnc1C#CS(=O)(=O)CO | false | CCC(C)(C)CCC1CCCC1C | c1nc[nH]n1 | 201.207 | 43.8866 | -1.5113 | 6 | 1 | 20 | 85.08 |
ON=C1CCOCC2=CSC(C1)=N2 | ON=C1CCOCc2csc(n2)C1 | false | CCC1CCCCC2CCC(C1)C2 | N=C1CCOCc2csc(n2)C1 | 198.247 | 49.3125 | 1.4361 | 5 | 1 | 23 | 54.71 |
CN=C1SNC(C=COC=O)=C1Cl | CN=c1s[nH]c(C=COC=O)c1Cl | false | CCCCCC1CCC(CC)C1C | N=c1cc[nH]s1 | 218.665 | 51.3497 | 1.4038 | 4 | 1 | 20 | 54.45 |
NC1=NN=C(S1)C1=NOC2CC2C1 | Nc1nnc(C2=NOC3CC3C2)s1 | false | CC1CCC(C2CCC3CC3C2)C1 | c1nnc(C2=NOC3CC3C2)s1 | 196.235 | 48.4554 | 0.6332 | 6 | 1 | 21 | 73.39 |
CN(C1=NC=CS1)C1=NCCON1 | CN(C1=NCCON1)c1nccs1 | false | CC(C1CCCCC1)C1CCCC1 | c1csc(NC2=NCCON2)n1 | 198.251 | 51.9067 | 0.4701 | 6 | 1 | 23 | 49.75 |
CC1C2C(NC(=S)N2C)C=CC1=O | CC1C(=O)C=CC2NC(=S)N(C)C21 | false | CC1CCC2CC(C)C(C)C2C1C | O=C1C=CC2NC(=S)NC2C1 | 196.275 | 54.3837 | 0.3185 | 2 | 1 | 25 | 32.34 |
CCN=CN(OCCNC)C(N)=S | CCN=CN(OCCNC)C(N)=S | true | CCCCCC(CCCC)C(C)C | 204.299 | 57.5361 | -0.2688 | 4 | 2 | 29 | 62.88 | |
ON1C2=C(COCS1(=O)=O)NN=C2 | O=S1(=O)COCc2[nH]ncc2N1O | false | CC1C2CCCC2CCCC1(C)C | O=S1(=O)COCc2[nH]ncc2N1 | 205.195 | 41.429 | -0.5772 | 5 | 2 | 20 | 95.52 |
CC1(CN)OC2=CSN=C2C1(C)C | CC1(CN)Oc2csnc2C1(C)C | false | CCC1(C)CC2CCCC2C1(C)C | c1snc2c1OCC2 | 198.291 | 53.2274 | 1.5305 | 4 | 1 | 27 | 48.14 |
CCC1=CC2=C(NC(=O)NC2=N)S1 | CCc1cc2c(=N)[nH]c(=O)[nH]c2s1 | false | CCC1CC2CC(C)CC(C)C2C1 | N=c1[nH]c(=O)[nH]c2sccc12 | 195.247 | 52.0291 | 0.95957 | 3 | 3 | 22 | 72.5 |
ON=CC1CNC2CNC1S2(=O)=O | O=S1(=O)C2CNC1C(C=NO)CN2 | false | CCCC1CCC2CCC1C2(C)C | O=S1(=O)C2CCNC1CN2 | 205.239 | 46.2697 | -1.664 | 6 | 3 | 24 | 90.79 |
CC1=C(N=CC2=C1C=NS2)C1CN1 | Cc1c(C2CN2)ncc2sncc12 | false | CC1C2CCCC2CCC1C1CC1 | c1nsc2cnc(C3CN3)cc12 | 191.259 | 52.8957 | 1.64402 | 4 | 1 | 22 | 47.72 |
CC(=NCC#C)N1N=C(N)SC1=O | C#CCN=C(C)n1nc(N)sc1=O | false | CCCCC(C)C1CC(C)CC1C | O=c1[nH]ncs1 | 196.235 | 52.9934 | -0.2133 | 6 | 1 | 21 | 73.27 |
O=S1(=O)C2OC1C1(COC21)C1CC1 | O=S1(=O)C2OC1C1(C3CC3)COC21 | false | CC1(C)C2CC1C1(C3CC3)CCC21 | O=S1(=O)C2OC1C1(C3CC3)COC21 | 202.231 | 42.4778 | -0.1076 | 4 | 0 | 23 | 52.6 |
CC=CC(=C)N1SC=CC1=NN=C | C=NN=c1ccsn1C(=C)C=CC | false | CCCC(C)C1CCCC1CCC | N=c1ccs[nH]1 | 193.275 | 57.565 | 2.1127 | 4 | 0 | 24 | 29.65 |
CNC(=O)C1(CCN1)C1=CC=NS1 | CNC(=O)C1(c2ccns2)CCN1 | false | CCC(C)C1(C2CCCC2)CCC1 | c1cc(C2CCN2)sn1 | 197.263 | 50.4784 | 0.0777 | 4 | 2 | 24 | 54.02 |
NCS(=O)(=O)N1C(=C)C(=C)NC1=O | C=c1[nH]c(=O)n(S(=O)(=O)CN)c1=C | false | CCC(C)(C)C1C(C)CC(C)C1C | C=c1[nH]c(=O)[nH]c1=C | 203.223 | 48.7189 | -2.9089 | 5 | 2 | 22 | 97.95 |
CN1N(C)C(=S)N(C)C2=NOC=C12 | CN1C(=S)N(C)N(C)c2conc21 | false | CC1C(C)C(C)C2CCCC2C1C | S=C1NNc2conc2N1 | 198.251 | 53.67 | 0.6923 | 4 | 0 | 23 | 35.75 |
CCC1CS(=O)(=O)C(CO)CC1=O | CCC1CS(=O)(=O)C(CO)CC1=O | true | CCC1CC(C)(C)C(CC)CC1C | O=C1CCS(=O)(=O)CC1 | 206.263 | 48.0656 | -0.2389 | 4 | 1 | 27 | 71.44 |
CC(C)C1=C(Cl)C(=O)N(S1)C(N)=N | CC(C)c1sn(C(=N)N)c(=O)c1Cl | false | CC(C)C1CC(C(C)C)C(C)C1C | O=c1ccs[nH]1 | 219.697 | 54.9901 | 1.42817 | 4 | 2 | 23 | 71.87 |
CN1C(=O)C2=CSN=C2C1=CC#C | C#CC=C1c2nscc2C(=O)N1C | false | CCCC1C(C)C(C)C2CCCC12 | C=C1NC(=O)c2csnc21 | 190.227 | 51.0175 | 1.2028 | 3 | 0 | 19 | 33.2 |
COCC1=C(CCC2CC2)SN=C1 | COCc1cnsc1CCC1CC1 | false | CCCC1CCCC1CCC1CC1 | c1cc(CCC2CC2)sn1 | 197.303 | 53.872 | 2.6321 | 3 | 0 | 28 | 22.12 |
CC1=CC2N3C2(CCS3(=O)=O)CO1 | CC1=CC2N3C2(CCS3(=O)=O)CO1 | true | CC1CCC23CCC(C)(C)C2C3C1 | O=S1(=O)CCC23COC=CC2N31 | 201.247 | 46.4708 | 0.0769 | 3 | 0 | 24 | 46.38 |
CCC(O)C1=C(NC)SC(CO)=N1 | CCC(O)c1nc(CO)sc1NC | false | CCC1CC(CC)C(C(C)CC)C1 | c1cscn1 | 202.279 | 52.8343 | 1.1205 | 5 | 3 | 27 | 65.38 |
CC#CC1CC2(C1)CN(O)C(=S)N2 | CC#CC1CC2(C1)CN(O)C(=S)N2 | true | CCCC1CC2(C1)CC(C)C(C)C2 | S=C1NCC2(CCC2)N1 | 196.275 | 53.1312 | 0.7378 | 2 | 2 | 25 | 35.5 |
CC1C2CN1CS(=O)(=O)C(C)CC2 | CC1C2CCC(C)S(=O)(=O)CN1C2 | false | CC1C2CCC(C)C(C)(C)CC1C2 | O=S1(=O)CCCC2CN(C2)C1 | 203.307 | 52.1408 | 0.8613 | 3 | 0 | 30 | 37.38 |
CC(=CC=COCCO)S(N)(=O)=O | CC(=CC=COCCO)S(N)(=O)=O | true | CCCCCCCC(C)C(C)(C)C | 207.251 | 49.042 | -0.2987 | 4 | 2 | 26 | 89.62 | |
CN(O)C(=S)NC(=C)C1CC1CO | C=C(NC(=S)N(C)O)C1CC1CO | false | CCC1CC1C(C)CC(C)C(C)C | C1CC1 | 202.279 | 53.106 | 0.324 | 3 | 3 | 27 | 55.73 |
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