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)(CC1=C(O)C(N)=CS1)C=O | CC(C)(C=O)Cc1scc(N)c1O | false | CCC(C)(C)CC1CCC(C)C1C | c1ccsc1 | 199.275 | 53.9452 | 1.8035 | 4 | 2 | 26 | 63.32 |
CC12CC(C=CN1C(N)=S)S2(=O)=O | CC12CC(C=CN1C(N)=S)S2(=O)=O | true | CC(C)C1CCC2CC1(C)C2(C)C | O=S1(=O)C2C=CNC1C2 | 218.303 | 53.4942 | -0.0374 | 3 | 1 | 23 | 63.4 |
NCC(CO)C#CC1=C(N)C=NS1 | NCC(C#Cc1sncc1N)CO | false | CCC(CC)CCC1CCCC1C | c1cnsc1 | 197.263 | 53.0346 | -0.356 | 5 | 3 | 24 | 85.16 |
C=CC12C=CCCN1C=CS2(=O)=O | C=CC12C=CCCN1C=CS2(=O)=O | true | CCC12CCCCC1CCC2(C)C | O=S1(=O)C=CN2CCC=CC21 | 197.259 | 51.4508 | 1.0302 | 3 | 0 | 24 | 37.38 |
CC1=C(OC2CC1C2=O)S(O)(=O)=O | CC1=C(S(=O)(=O)O)OC2CC1C2=O | false | CC1C2CC1C(C)C(C(C)(C)C)C2 | O=C1C2C=COC1C2 | 204.203 | 42.2356 | 0.0935 | 4 | 1 | 21 | 80.67 |
NC1C=CC(C2=CSC=C2)=C1C#C | C#CC1=C(c2ccsc2)C=CC1N | false | CCC1C(C)CCC1C1CCCC1 | C1=CC(c2ccsc2)=CC1 | 187.267 | 57.1874 | 2.032 | 2 | 1 | 22 | 26.02 |
CN(C)C1=NS(=O)(=O)C(N1)C1CC1 | CN(C)C1=NS(=O)(=O)C(C2CC2)N1 | false | CC(C)C1CC(C2CC2)C(C)(C)C1 | O=S1(=O)N=CNC1C1CC1 | 203.267 | 49.6895 | -0.4269 | 4 | 1 | 26 | 61.77 |
OC1=CSC(CC2CO2)=C1OC=C | C=COc1c(O)csc1CC1CO1 | false | CCCC1C(C)CCC1CC1CC1 | c1csc(CC2CO2)c1 | 198.243 | 50.2528 | 1.9173 | 4 | 1 | 23 | 41.99 |
CCNC1=C(OC)C(Cl)=C(CO)O1 | CCNc1oc(CO)c(Cl)c1OC | false | CCCC1CC(CC)C(C)C1CC | c1ccoc1 | 205.641 | 50.3565 | 1.8657 | 4 | 2 | 25 | 54.63 |
CCN(NC=O)C1=C(Cl)C(C)=CO1 | CCN(NC=O)c1occ(C)c1Cl | false | CCCC(CC)C1CCC(C)C1C | c1ccoc1 | 202.641 | 50.6747 | 1.72872 | 3 | 1 | 24 | 45.48 |
CC1NC11CN(O)C(=S)N(C)C1C | CC1NC12CN(O)C(=S)N(C)C2C | false | CC1CC2(CC2C)C(C)C(C)C1C | S=C1NCC2(CN1)CN2 | 201.295 | 53.6442 | 0.0269 | 3 | 2 | 28 | 48.65 |
CC1=C(C=NS1)C(C)(ON=C)C#N | C=NOC(C)(C#N)c1cnsc1C | false | CCCC(C)(CC)C1CCCC1C | c1cnsc1 | 195.247 | 50.45 | 1.8225 | 5 | 0 | 22 | 58.27 |
CC1=CSC2=C1C1C=CC(C)=C1O2 | CC1=C2Oc3scc(C)c3C2C=C1 | false | CC1CCC2C1CC1CCC(C)C12 | C1=CC2C(=C1)Oc1sccc12 | 190.267 | 54.265 | 3.37632 | 2 | 0 | 23 | 9.23 |
C1CC11CC(CN1)OC1=NC=CS1 | c1csc(OC2CNC3(CC3)C2)n1 | false | C1CCC(CC2CCC3(CC3)C2)C1 | c1csc(OC2CNC3(CC3)C2)n1 | 196.275 | 51.1147 | 1.4164 | 4 | 1 | 25 | 34.15 |
O=S1(=O)NOCOC(=CC#C1)C#C | C#CC1=CC#CS(=O)(=O)NOCO1 | false | CCC1CCCCC(C)(C)CCC1 | O=S1(=O)C#CC=COCON1 | 199.187 | 43.7845 | -0.6969 | 4 | 1 | 18 | 64.63 |
CC(=NN=CC=C)C1=C(N)C=CS1 | C=CC=NN=C(C)c1sccc1N | false | CCCCCC(C)C1CCCC1C | c1ccsc1 | 193.275 | 59.6314 | 2.3111 | 4 | 1 | 24 | 50.74 |
CON=CC1=C(C)C(Cl)=C(C)N1N | CON=Cc1c(C)c(Cl)c(C)n1N | false | CCCCC1C(C)C(C)C(C)C1C | c1cc[nH]c1 | 201.657 | 53.6694 | 1.45244 | 4 | 1 | 25 | 52.54 |
CNC(=O)C1N(N)C(=S)N(C)C1=C | C=C1C(C(=O)NC)N(N)C(=S)N1C | false | CCC(C)C1C(C)C(C)C(C)C1C | C=C1CNC(=S)N1 | 200.267 | 53.3821 | -0.9793 | 3 | 2 | 25 | 61.6 |
CN1N(C2CC2)C(=S)N2CC2C1=N | CN1C(=N)C2CN2C(=S)N1C1CC1 | false | CC1C(C)C(C2CC2)C(C)C2CC12 | N=C1NN(C2CC2)C(=S)N2CC12 | 196.279 | 53.4427 | 0.25757 | 2 | 1 | 25 | 33.34 |
CC1CCC1C1C(CO)OS1(=O)=O | CC1CCC1C1C(CO)OS1(=O)=O | true | CCC1CC(C)(C)C1C1CCC1C | O=S1(=O)OCC1C1CCC1 | 206.263 | 46.5546 | 0.122 | 4 | 1 | 27 | 63.6 |
CC1C2CC1C1CN1NS(=O)(=O)C2 | CC1C2CC1C1CN1NS(=O)(=O)C2 | true | CC1C2CC1C1CC1CC(C)(C)C2 | O=S1(=O)CC2CC(C2)C2CN2N1 | 202.279 | 48.1775 | -0.2092 | 3 | 1 | 27 | 49.18 |
NCC1=NN2C=C(Cl)C(=O)OC2=C1 | NCc1cc2oc(=O)c(Cl)cn2n1 | false | CCC1CC2CC(C)C(C)CC2C1 | O=c1ccn2nccc2o1 | 199.597 | 46.6294 | 0.3996 | 5 | 1 | 19 | 73.53 |
CCC1OC1C#CS(=O)(=O)CC=O | CCC1OC1C#CS(=O)(=O)CC=O | true | CCCC(C)(C)CCC1CC1CC | C1CO1 | 202.231 | 46.5788 | -0.2616 | 4 | 0 | 23 | 63.74 |
CC1=NSC(C2CC3CC3N2)=C1O | Cc1nsc(C2CC3CC3N2)c1O | false | CC1CCC(C2CC3CC3C2)C1C | c1cc(C2CC3CC3N2)sn1 | 196.275 | 50.9045 | 1.58002 | 4 | 2 | 25 | 45.15 |
NC1=C2OCCCNC2=C(CO)S1 | Nc1sc(CO)c2c1OCCCN2 | false | CCC1CC(C)C2CCCCCC12 | c1scc2c1NCCCO2 | 200.263 | 53.2559 | 1.017 | 5 | 3 | 25 | 67.51 |
CCNC1=CC(Cl)=CN1NCC=C | C=CCNn1cc(Cl)cc1NCC | false | CCCCC1CC(C)CC1CCC | c1cc[nH]c1 | 199.685 | 58.0304 | 2.3028 | 3 | 2 | 27 | 28.99 |
CN1C(CN)=C(Cl)C=C1S(O)(=O)=O | Cn1c(S(=O)(=O)O)cc(Cl)c1CN | false | CCC1C(C)CC(C(C)(C)C)C1C | c1cc[nH]c1 | 224.669 | 48.129 | 0.3839 | 4 | 2 | 22 | 85.32 |
CC(CN)OC1=C(Cl)C=C(N1)C#C | C#Cc1cc(Cl)c(OC(C)CN)[nH]1 | false | CCC(C)CC1CC(CC)CC1C | c1cc[nH]c1 | 198.653 | 52.8821 | 1.3754 | 2 | 2 | 24 | 51.04 |
CC(C(C)=C)C1=C(N)SN(N)C1=N | C=C(C)C(C)c1c(N)sn(N)c1=N | false | CC(C)C(C)C1C(C)CC(C)C1C | N=c1ccs[nH]1 | 198.295 | 55.9555 | 1.00467 | 5 | 3 | 27 | 80.82 |
CNN=CC12CC1OS(=O)(=O)NC2 | CNN=CC12CNS(=O)(=O)OC1C2 | false | CCCCC12CCC(C)(C)CC1C2 | O=S1(=O)NCC2CC2O1 | 205.239 | 46.3972 | -1.1851 | 5 | 2 | 24 | 79.79 |
NN=C1SN2C(COCC2=C)=C1N | C=C1COCc2c(N)c(=NN)sn21 | false | CCC1CC2C(C)CCCC2C1C | C=C1COCc2cc(=N)sn21 | 198.251 | 51.4578 | -0.0929 | 6 | 2 | 23 | 78.56 |
CC=C1NC(=S)N(C)C(CC#C)=C1 | C#CCC1=CC(=CC)NC(=S)N1C | false | CCCC1CC(CC)CC(C)C1C | C=C1C=CNC(=S)N1 | 192.287 | 58.7867 | 1.6173 | 1 | 1 | 25 | 15.27 |
C=CC1(CC#C)CCONS1(=O)=O | C#CCC1(C=C)CCONS1(=O)=O | false | CCCC1(CC)CCCCC1(C)C | O=S1(=O)CCCON1 | 201.247 | 49.0025 | 0.1892 | 3 | 1 | 24 | 55.4 |
N=C1NOC2CC(C2C#N)S1(=O)=O | N#CC1C2CC1S(=O)(=O)C(=N)NO2 | false | CCC1C2CCC(C)C(C)(C)C1C2 | N=C1NOC2CC(C2)S1(=O)=O | 201.207 | 42.1632 | -0.84855 | 5 | 2 | 20 | 103.04 |
CC1CC(CCNC(=S)N1O)=NN | CC1CC(=NN)CCNC(=S)N1O | false | CCC1CCCC(C)C(C)C(C)C1 | N=C1CCNC(=S)NCC1 | 202.283 | 54.5446 | 0.0491 | 4 | 3 | 27 | 73.88 |
C=C1CC2(C#N)C3C(CS2(=O)=O)C13 | C=C1CC2(C#N)C3C(CS2(=O)=O)C13 | true | CCC12CC(C)C3C(CC1(C)C)C32 | C=C1CC2C3C(CS2(=O)=O)C13 | 195.243 | 46.3578 | 0.49928 | 3 | 0 | 22 | 57.93 |
CN1C=C(N)C2=C(C(Cl)=CO2)C1=O | Cn1cc(N)c2occ(Cl)c2c1=O | false | CC1CC(C)C2CCC(C)C2C1C | O=c1[nH]ccc2occc12 | 198.609 | 50.8774 | 1.3671 | 4 | 1 | 20 | 61.16 |
CCN1N=C2SNC=C2OCC1=O | CCN1N=C2SNC=C2OCC1=O | true | CCC1CC2CCCC2CCC1C | O=C1COC2=CNSC2=NN1 | 199.235 | 49.5837 | 0.2714 | 5 | 1 | 22 | 53.93 |
CC1C2CC2C2=C(C)C(Cl)=CN=C12 | Cc1c(Cl)cnc2c1C1CC1C2C | false | CC1CCC2C(C)C3CC3C2C1C | c1cnc2c(c1)C1CC1C2 | 193.677 | 53.247 | 3.26402 | 1 | 0 | 25 | 12.89 |
NC(CCN1CC1)C1=C(N)SC=N1 | Nc1scnc1C(N)CCN1CC1 | false | CC1CCCC1C(C)CCC1CC1 | c1nc(CCCN2CC2)cs1 | 198.295 | 54.5118 | 0.4308 | 5 | 2 | 27 | 67.94 |
NN=C(C#C)C1=CCNC(=S)N1O | C#CC(=NN)C1=CCNC(=S)N1O | false | CCC(CC)C1CCCC(C)C1C | S=C1NC=CCN1 | 196.235 | 52.7646 | -0.6025 | 4 | 3 | 21 | 73.88 |
CC(C)CC(=C)C(=NN)S(N)(=O)=O | C=C(CC(C)C)C(=NN)S(N)(=O)=O | false | CCC(C(C)CC(C)C)C(C)(C)C | 205.283 | 53.3246 | 0.1494 | 4 | 2 | 28 | 98.54 | |
CC1=C(NSC1=O)C1CC(O)C=C1 | Cc1c(C2C=CC(O)C2)[nH]sc1=O | false | CC1CCC(C2CCC(C)C2C)C1 | O=c1cc(C2C=CCC2)[nH]s1 | 197.259 | 52.1815 | 1.14922 | 3 | 2 | 24 | 53.09 |
CC1=C(Cl)C(=NN=C)N2OC=CN12 | C=NN=c1c(Cl)c(C)n2ccon12 | false | CCCC1C(C)C(C)C2CCCC12 | N=c1ccn2ccon12 | 198.613 | 47.971 | 1.10992 | 5 | 0 | 20 | 46.68 |
CCN1C2CC(C2=O)C2=C1SN=N2 | CCN1c2snnc2C2CC1C2=O | false | CCC1C2CC(C2C)C2CCCC12 | O=C1C2CC1c1nnsc1N2 | 195.247 | 49.082 | 0.803 | 5 | 0 | 22 | 46.09 |
CNCCCC1C2CS(=O)(=O)OC12 | CNCCCC1C2CS(=O)(=O)OC12 | true | CCCCCC1C2CC(C)(C)CC12 | O=S1(=O)CC2CC2O1 | 205.279 | 48.8005 | -0.0394 | 4 | 1 | 28 | 55.4 |
CN(C)C(=O)C1=NSC(O)=C1CN | CN(C)C(=O)c1nsc(O)c1CN | false | CCC1C(C)CCC1C(C)C(C)C | c1cnsc1 | 201.251 | 49.6877 | 0.0092 | 5 | 2 | 24 | 79.45 |
CS(=O)(=O)OC1C2CN2C(=N)C1=O | CS(=O)(=O)OC1C(=O)C(=N)N2CC12 | false | CC1C(C)C(CC(C)(C)C)C2CC12 | N=C1C(=O)CC2CN12 | 204.207 | 42.9445 | -1.42463 | 5 | 1 | 21 | 87.3 |
CC1CN=C(C1)N=C1NSC(=O)O1 | CC1CN=C(N=c2[nH]sc(=O)o2)C1 | false | CC1CCC(CC2CCC(C)C2)C1 | O=c1oc(=NC2=NCCC2)[nH]s1 | 199.235 | 48.8517 | 0.3684 | 5 | 1 | 22 | 70.72 |
CC(=C)C1=CS(=O)(=O)C=NN2CC12 | C=C(C)C1=CS(=O)(=O)C=NN2CC12 | false | CC(C)C1CC(C)(C)CCC2CC21 | O=S1(=O)C=CC2CN2N=C1 | 198.247 | 50.8028 | 0.5023 | 4 | 0 | 23 | 49.51 |
CC(CC(C=C)C(O)=O)S(N)(=O)=O | C=CC(CC(C)S(N)(=O)=O)C(=O)O | false | CCC(CC(C)C(C)(C)C)C(C)C | 207.251 | 48.509 | -0.0597 | 3 | 2 | 26 | 97.46 | |
CC1=NC=C2OC3=C(SC=C3O)N12 | Cc1ncc2oc3c(O)csc3n12 | false | CC1CCC2C1CC1CCC(C)C12 | c1cc2oc3cncn3c2s1 | 194.215 | 49.2428 | 2.15602 | 5 | 1 | 19 | 50.67 |
CCC(C)(O)C(=NO)N(C)C(N)=S | CCC(C)(O)C(=NO)N(C)C(N)=S | true | CCC(C(C)C(C)C)C(C)(C)CC | 205.283 | 54.6847 | 0.1105 | 4 | 3 | 28 | 82.08 | |
CN1C2CCS(=O)(=O)NCC1C2N | CN1C2CCS(=O)(=O)NCC1C2N | true | CC1C2CCC(C)(C)CCC1C2C | O=S1(=O)CCC2CC(CN1)N2 | 205.283 | 49.7209 | -1.6806 | 4 | 2 | 28 | 75.43 |
O=C1SN2C3C=NN=CC3CC2=N1 | O=c1nc2n(s1)C1C=NN=CC1C2 | false | CC1CC2CC3CCCCC3C2C1 | O=c1nc2n(s1)C1C=NN=CC1C2 | 194.219 | 49.589 | 0.0884 | 6 | 0 | 19 | 59.61 |
CC1CC=NN=C(C)C2=CSC1=C2 | CC1=NN=CCC(C)c2cc1cs2 | false | CC1CCCCC(C)C2CCC1C2 | C1=NN=Cc2csc(c2)CC1 | 192.287 | 58.054 | 3.0501 | 3 | 0 | 25 | 24.72 |
CC1(CCS1(=O)=O)C1=C(N)NC=C1 | CC1(c2cc[nH]c2N)CCS1(=O)=O | false | CC1CCCC1C1(C)CCC1(C)C | O=S1(=O)CCC1c1cc[nH]c1 | 200.263 | 50.9609 | 0.6306 | 3 | 2 | 25 | 75.95 |
NC=C1C(=C)C=NC(=N)NS1(=O)=O | C=C1C=NC(=N)NS(=O)(=O)C1=CN | false | CCC1C(C)CCC(C)CC1(C)C | C=C1C=NC(=N)NS(=O)(=O)C1=C | 200.223 | 49.6846 | -0.71873 | 4 | 3 | 21 | 108.4 |
CC(N)C1CCN(C)S(=O)(=O)CC1 | CC(N)C1CCN(C)S(=O)(=O)CC1 | true | CC(C)C1CCC(C)C(C)(C)CC1 | O=S1(=O)CCCCCN1 | 206.311 | 52.7902 | 0.0052 | 3 | 1 | 31 | 63.4 |
OCC1=NSC2=C1C(ON=C2)C=C | C=CC1ON=Cc2snc(CO)c21 | false | CCC1CCCC2CCC(CC)C12 | C1=NOCc2cnsc21 | 196.231 | 49.6538 | 1.2266 | 5 | 1 | 21 | 54.71 |
NC(=O)C1(CC#C)NCCS1(=O)=O | C#CCC1(C(N)=O)NCCS1(=O)=O | false | CCCC1(C(C)C)CCCC1(C)C | O=S1(=O)CCNC1 | 202.235 | 47.1649 | -1.7907 | 4 | 2 | 23 | 89.26 |
CC1NN=C2SC=CN2C(CO)=C1 | CC1C=C(CO)N2C=CSC2=NN1 | false | CCC1CC(C)CCC2CCCC21 | C1=CN2C=CSC2=NNC1 | 197.263 | 53.7715 | 0.6453 | 5 | 2 | 24 | 47.86 |
CCC1C2C1(CC(C)S2(=O)=O)NC | CCC1C2C1(NC)CC(C)S2(=O)=O | false | CCC1C2C(C)(C)C(C)CC12CC | O=S1(=O)CCC2CC21 | 203.307 | 52.3585 | 0.56 | 3 | 1 | 30 | 46.17 |
CC1NC11CN=C(NC(N)=S)C1O | CC1NC12CN=C(NC(N)=S)C2O | false | CC(C)CC1CCC2(CC2C)C1C | C1=NCC2(C1)CN2 | 200.267 | 53.5586 | -1.6769 | 4 | 4 | 25 | 92.58 |
NC1C=CC2(CC3=NN=CS3)OC12 | NC1C=CC2(Cc3nncs3)OC12 | false | CC1CCC2(CC3CCCC3)CC12 | C1=CC2(Cc3nncs3)OC2C1 | 195.247 | 48.3324 | 0.1153 | 5 | 1 | 22 | 64.33 |
S=C1NCCC2=NC=C(CON1)O2 | S=C1NCCc2ncc(o2)CON1 | false | CC1CCCC2CCC(CCC1)C2 | S=C1NCCc2ncc(o2)CON1 | 199.235 | 48.7324 | 0.1264 | 4 | 2 | 22 | 59.32 |
OC1=CC=C(S1)C#CCNCC=C | C=CCNCC#Cc1ccc(O)s1 | false | CCCCCCCC1CCC(C)C1 | c1ccsc1 | 193.271 | 55.9285 | 1.5808 | 3 | 2 | 24 | 32.26 |
CC1=C2C=CCC2NC(=S)N1C=O | CC1=C2C=CCC2NC(=S)N1C=O | true | CCC1C(C)CC2CCCC2C1C | S=C1NC=C2C=CCC2N1 | 194.259 | 53.8817 | 0.9354 | 2 | 1 | 23 | 32.34 |
NC1CC2(CC2C1O)C1=CSN=N1 | NC1CC2(c3csnn3)CC2C1O | false | CC1CC2(C3CCCC3)CC2C1C | c1snnc1C12CCCC1C2 | 197.263 | 48.2932 | -0.1123 | 5 | 2 | 24 | 72.03 |
CCC12C(N1C)C(=O)C(C)S2(=O)=O | CCC12C(C(=O)C(C)S1(=O)=O)N2C | false | CCC12C(C)C1C(C)C(C)C2(C)C | O=C1CS(=O)(=O)C2NC12 | 203.263 | 47.9618 | -0.2073 | 4 | 0 | 26 | 54.22 |
CC1CC2CC3C2C2=C(N=CS2)N13 | CC1CC2CC3C2c2scnc2N13 | false | CC1CC2CC3C1C1CCCC1C23 | c1nc2c(s1)C1C3CCN2C1C3 | 192.287 | 53.308 | 2.2274 | 3 | 0 | 25 | 16.13 |
NC1=NC=C(S1)C1C2CCC(=C)C12 | C=C1CCC2C1C2c1cnc(N)s1 | false | CC1CCC(C2C3CCC(C)C32)C1 | C=C1CCC2C1C2c1cncs1 | 192.287 | 54.6214 | 2.4049 | 3 | 1 | 25 | 38.91 |
CC1C(CN)N2C1CNNS2(=O)=O | CC1C(CN)N2C1CNNS2(=O)=O | true | CCC1C(C)C2CCCC(C)(C)C12 | O=S1(=O)NNCC2CCN21 | 206.271 | 47.6916 | -2.0134 | 4 | 3 | 27 | 87.46 |
ON=CN1NCC2C1CCS2(=O)=O | O=S1(=O)CCC2C1CNN2C=NO | false | CCCC1CCC2C1CCC2(C)C | O=S1(=O)CCC2NNCC21 | 205.239 | 46.1 | -1.2202 | 5 | 2 | 24 | 82 |
OCS(=O)(=O)N1C2CCCCCC12 | O=S(=O)(CO)N1C2CCCCCC21 | false | CCC(C)(C)C1C2CCCCCC21 | C1CCC2NC2CC1 | 205.279 | 48.5056 | 0.2829 | 3 | 1 | 28 | 57.38 |
OC1C2C3C4NC(C14)C23S(O)(=O)=O | O=S(=O)(O)C12C3NC4C3C(O)C1C42 | false | CC1C2C3CC2C2(C(C)(C)C)C1C32 | C1C2C3NC2C2C1C32 | 203.219 | 41.4681 | -1.7963 | 4 | 3 | 22 | 86.63 |
CCC(N)C1(C)NS(=O)(=O)NC=C1 | CCC(N)C1(C)C=CNS(=O)(=O)N1 | false | CCC(C)C1(C)CCCC(C)(C)C1 | O=S1(=O)NC=CCN1 | 205.283 | 51.0026 | -0.5663 | 3 | 3 | 28 | 84.22 |
CN(NS(=O)(=O)OC1CC1)C=NO | CN(C=NO)NS(=O)(=O)OC1CC1 | false | CCCC(C)CC(C)(C)CC1CC1 | C1CC1 | 209.227 | 44.204 | -0.7359 | 5 | 2 | 24 | 91.23 |
CCC1CN(CCC1=C)C(=S)NC | C=C1CCN(C(=S)NC)CC1CC | false | CCC(C)C1CCC(C)C(CC)C1 | C=C1CCNCC1 | 198.335 | 60.7687 | 1.7788 | 1 | 1 | 31 | 15.27 |
NC1=CC=CN1C(=S)NC(=O)C#N | N#CC(=O)NC(=S)n1cccc1N | false | CCC(C)CC(C)C1CCCC1C | c1cc[nH]c1 | 194.219 | 50.5961 | -0.15692 | 5 | 2 | 19 | 83.84 |
CC1C2OCCC2=C(C)CS1(=O)=O | CC1=C2CCOC2C(C)S(=O)(=O)C1 | false | CC1CC(C)(C)C(C)C2CCCC12 | O=S1(=O)CC=C2CCOC2C1 | 202.275 | 50.3058 | 0.9087 | 3 | 0 | 27 | 43.37 |
CN(CCC1=C(C=O)N=CS1)N=C | C=NN(C)CCc1scnc1C=O | false | CCC(C)CCC1CCCC1CC | c1cscn1 | 197.263 | 53.3845 | 1.0455 | 5 | 0 | 24 | 45.56 |
CC1=CN2C(NC(N)=S)=CC=C2O1 | Cc1cn2c(NC(N)=S)ccc2o1 | false | CC(C)CC1CCC2CC(C)CC12 | c1cc2occn2c1 | 195.247 | 54.8081 | 1.49622 | 3 | 2 | 22 | 55.6 |
CC1OC=C2C(CCS2(=O)=O)C=C1 | CC1C=CC2CCS(=O)(=O)C2=CO1 | false | CC1CCC2CCC(C)(C)C2CC1 | O=S1(=O)CCC2C=CCOC=C21 | 200.259 | 49.6638 | 1.2374 | 3 | 0 | 25 | 43.37 |
CC(OC1=NC(O)=C(S1)C=C)C=C | C=Cc1sc(OC(C)C=C)nc1O | false | CCC(C)CC1CC(C)C(CC)C1 | c1cscn1 | 197.259 | 54.1568 | 2.445 | 4 | 1 | 24 | 42.35 |
CC#CC12CN(C1)C(C)(C)S2(=O)=O | CC#CC12CN(C1)C(C)(C)S2(=O)=O | true | CCCC12CC(C1)C(C)(C)C2(C)C | O=S1(=O)CN2CC1C2 | 199.275 | 50.7528 | 0.2286 | 3 | 0 | 26 | 37.38 |
CCC=NNC1CC1ONC(N)=S | CCC=NNC1CC1ONC(N)=S | true | CCCCCC1CC1CCC(C)C | C1CC1 | 202.283 | 55.1178 | -0.1225 | 4 | 3 | 27 | 71.67 |
CN1C2=CCCC2OCCNC1=S | CN1C(=S)NCCOC2CCC=C21 | false | CC1CCCCC2CCCC2C1C | S=C1NCCOC2CCC=C2N1 | 198.291 | 55.4207 | 0.8692 | 2 | 1 | 27 | 24.5 |
OC12CCCC1NC1=C2OC(=O)S1 | O=c1oc2c(s1)NC1CCCC21O | false | CC1CC2CC3CCCC3(C)C2C1 | O=c1oc2c(s1)NC1CCCC21 | 199.231 | 48.0135 | 0.8669 | 5 | 2 | 22 | 62.47 |
CN1CC2CC(=N)N(C=C)N2C1=S | C=CN1C(=N)CC2CN(C)C(=S)N21 | false | CCC1C(C)CC2CC(C)C(C)C21 | N=C1CC2CNC(=S)N2N1 | 196.279 | 55.2347 | 0.62877 | 2 | 1 | 25 | 33.57 |
CCC(CN)=CC1(N)COS1(=O)=O | CCC(=CC1(N)COS1(=O)=O)CN | false | CCC(CC)CC1(C)CCC1(C)C | O=S1(=O)CCO1 | 206.267 | 49.2186 | -0.7035 | 5 | 2 | 27 | 95.41 |
CC(=C)NC(=O)C12CC1NC(=S)N2 | C=C(C)NC(=O)C12CC1NC(=S)N2 | false | CC(C)CC(C)C12CC(C)CC1C2 | S=C1NC2CC2N1 | 197.263 | 52.9621 | -0.375 | 2 | 3 | 24 | 53.16 |
CC1OCCS(=O)(=O)CNC2CC12 | CC1OCCS(=O)(=O)CNC2CC21 | false | CC1CCCC(C)(C)CCC2CC12 | O=S1(=O)CCOCC2CC2NC1 | 205.279 | 49.0985 | -0.2445 | 4 | 1 | 28 | 55.4 |
C=CS(=O)(=O)C(C#N)C#CC1CO1 | C=CS(=O)(=O)C(C#N)C#CC1CO1 | true | CCC(CCC1CC1)C(C)(C)CC | C1CO1 | 197.215 | 46.0338 | -0.16092 | 4 | 0 | 20 | 70.46 |
CNCC1=CCC=C1C1=CSC=N1 | CNCC1=CCC=C1c1cscn1 | false | CCCC1CCCC1C1CCCC1 | C1=CC(c2cscn2)=CC1 | 192.287 | 56.7177 | 2.076 | 3 | 1 | 25 | 24.92 |
O=C1C(CS(=O)(=O)C1C#N)C1CN1 | N#CC1C(=O)C(C2CN2)CS1(=O)=O | false | CCC1C(C)C(C2CC2)CC1(C)C | O=C1CS(=O)(=O)CC1C1CN1 | 200.219 | 43.4755 | -1.53592 | 5 | 1 | 21 | 96.94 |
CC#CC(CC1=CSC=N1)=CC#N | CC#CC(=CC#N)Cc1cscn1 | false | CCCC(CCC)CC1CCCC1 | c1cscn1 | 188.255 | 52.964 | 2.15888 | 3 | 0 | 21 | 36.68 |
CC(O)(CC=O)CC1=C(N)N=CS1 | CC(O)(CC=O)Cc1scnc1N | false | CCCC(C)(C)CC1CCCC1C | c1cscn1 | 200.263 | 51.5352 | 0.6078 | 5 | 2 | 25 | 76.21 |
CC(=C)C1N(N)C(=O)C2=C1SN=N2 | C=C(C)C1c2snnc2C(=O)N1N | false | CC(C)C1C(C)C(C)C2CCCC21 | O=C1NCc2snnc21 | 196.235 | 47.8209 | 0.4848 | 5 | 1 | 21 | 72.11 |
CN1CS(=O)(=O)C2=C(O)NC(N)=C12 | CN1CS(=O)(=O)c2c(O)[nH]c(N)c21 | false | CC1CC(C)C2C1C(C)CC2(C)C | O=S1(=O)CNc2c[nH]cc21 | 203.223 | 47.3257 | -0.5165 | 5 | 3 | 22 | 99.42 |
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