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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1(C#C)C2=CSN=C2C1(N)C#C | C#CC1(C)c2csnc2C1(N)C#C | false | CCC1(C)C2CCCC2C1(C)CC | c1snc2c1CC2 | 188.255 | 52.9974 | 0.8348 | 3 | 1 | 21 | 38.91 |
CC1=CCNC1(C)CONC(N)=S | CC1=CCNC1(C)CONC(N)=S | true | CC(C)CCCC1(C)CCCC1C | C1=CCNC1 | 201.295 | 56.0378 | 0.0594 | 3 | 3 | 28 | 59.31 |
CN=C1SC=C(N1C)C(=C)C#CC | C=C(C#CC)c1csc(=NC)n1C | false | CCCC(C)C1CCC(CC)C1C | N=c1[nH]ccs1 | 192.287 | 57.261 | 1.6536 | 3 | 0 | 25 | 17.29 |
O=C1OCC2CS(=O)(=O)CN=CN12 | O=C1OCC2CS(=O)(=O)CN=CN12 | true | CC1CCC2CC(C)(C)CCCC12 | O=C1OCC2CS(=O)(=O)CN=CN12 | 204.207 | 44.1208 | -0.7786 | 5 | 0 | 21 | 76.04 |
CC1CC11NCC(NS1(=O)=O)C=O | CC1CC12NCC(C=O)NS2(=O)=O | false | CCC1CCC2(CC2C)C(C)(C)C1 | O=S1(=O)NCCNC12CC2 | 204.251 | 46.4222 | -1.1874 | 4 | 2 | 25 | 75.27 |
CC1C(C)C1(CN)C1CN1C(N)=S | CC1C(C)C1(CN)C1CN1C(N)=S | true | CCC1(C2CC2C(C)C)C(C)C1C | C1CC1C1CN1 | 199.323 | 57.0948 | 0.1451 | 2 | 2 | 30 | 55.05 |
NCC1=CC(Cl)=C(C=C1Cl)C(N)=N | N=C(N)c1cc(Cl)c(CN)cc1Cl | false | CCC1CC(C)C(C(C)C)CC1C | c1ccccc1 | 218.087 | 55.3695 | 1.73617 | 2 | 3 | 22 | 75.89 |
NC1CC1CN1CCONS1(=O)=O | NC1CC1CN1CCONS1(=O)=O | true | CC1CC1CC1CCCCC1(C)C | O=S1(=O)NOCCN1CC1CC1 | 207.255 | 45.6629 | -1.5848 | 4 | 2 | 26 | 84.66 |
CC12CCOS(=O)(=O)C1=CC(=O)O2 | CC12CCOS(=O)(=O)C1=CC(=O)O2 | true | CC1CC2C(C)(C)CCCC2(C)C1 | O=C1C=C2C(CCOS2(=O)=O)O1 | 204.203 | 42.0688 | -0.0641 | 5 | 0 | 21 | 69.67 |
CC1=C(CC(=C)C1C#C)NC(N)=S | C#CC1C(=C)CC(NC(N)=S)=C1C | false | CCC1C(C)CC(CC(C)C)C1C | C=C1CC=CC1 | 192.287 | 58.7011 | 1.3029 | 1 | 2 | 25 | 38.05 |
CC1(C)C(O)C2=C(SC=C12)C(N)=N | CC1(C)c2csc(C(=N)N)c2C1O | false | CC(C)C1CCC2C1C(C)C2(C)C | c1scc2c1CC2 | 196.275 | 53.3209 | 1.35677 | 3 | 3 | 25 | 70.1 |
CC1=CC(CC#CC=C)=C(CN)S1 | C=CC#CCc1cc(C)sc1CN | false | CCCCCC1CC(C)CC1CC | c1ccsc1 | 191.299 | 58.6244 | 2.24712 | 2 | 1 | 26 | 26.02 |
O=CC=C(NC1=CN=NS1)C1CC1 | O=CC=C(Nc1cnns1)C1CC1 | false | CCCC(CC1CCCC1)C1CC1 | C=C(Nc1cnns1)C1CC1 | 195.247 | 50.4027 | 1.4428 | 5 | 1 | 22 | 54.88 |
OC12CC=CC1=CC1=C(C2)N=NS1 | OC12CC=CC1=Cc1snnc1C2 | false | CC12CCCC1CC1CCCC1C2 | C1=CC2=Cc3snnc3CC2C1 | 192.243 | 50.2968 | 1.1686 | 4 | 1 | 21 | 46.01 |
CC12NS(=O)(=O)N(O)C3CC1C2C3 | CC12NS(=O)(=O)N(O)C3CC1C2C3 | true | CC1C2CC3C(C2)C3(C)CC1(C)C | O=S1(=O)NC2CC3C(C2)C3N1 | 204.251 | 44.088 | -0.3073 | 3 | 2 | 25 | 69.64 |
O=CC#CC1CC(=CS1(=O)=O)C#C | C#CC1=CS(=O)(=O)C(C#CC=O)C1 | false | CCCCC1CC(CC)CC1(C)C | O=S1(=O)C=CCC1 | 194.211 | 48.0808 | -0.1071 | 3 | 0 | 19 | 51.21 |
CC=CCCOCCC1=NSN=C1 | CC=CCCOCCc1cnsn1 | false | CCCCCCCCC1CCCC1 | c1cnsn1 | 198.291 | 53.863 | 2.0634 | 4 | 0 | 27 | 35.01 |
COC1=C(Cl)C2=C(N1)C(O)C=CC2 | COc1[nH]c2c(c1Cl)CC=CC2O | false | CCC1CC2C(C)CCCC2C1C | C1=CCc2[nH]ccc2C1 | 199.637 | 50.1585 | 1.8224 | 2 | 2 | 23 | 45.25 |
ClC1=CC=CC(OCC=O)=C1C#C | C#Cc1c(Cl)cccc1OCC=O | false | CCCCC1CCCC(C)C1CC | c1ccccc1 | 194.617 | 50.946 | 1.899 | 2 | 0 | 20 | 26.3 |
NC1=C2SC(O)=CC2=C(O1)C1CC1 | Nc1oc(C2CC2)c2cc(O)sc12 | false | CC1CC2C(C)CC(C3CC3)C2C1 | c1cc2c(C3CC3)occ2s1 | 195.243 | 52.1432 | 2.6595 | 4 | 2 | 22 | 59.39 |
CC1OCC1(C#N)C1=NC(C)=NS1 | Cc1nsc(C2(C#N)COC2C)n1 | false | CCC1(C2CCC(C)C2)CCC1C | c1nsc(C2COC2)n1 | 195.247 | 47.351 | 1.0266 | 5 | 0 | 22 | 58.8 |
CC1CC(N)=C2N1C(=O)NS2(=O)=O | CC1CC(N)=C2N1C(=O)NS2(=O)=O | true | CC1CC(C)C2C1C(C)CC2(C)C | O=C1NS(=O)(=O)C2=CCCN12 | 203.223 | 44.5829 | -0.7386 | 4 | 2 | 22 | 92.5 |
CNC(CC#C)C1=CC(=O)SN1N | C#CCC(NC)c1cc(=O)sn1N | false | CCCC(CC)C1CC(C)CC1C | O=c1cc[nH]s1 | 197.263 | 53.9801 | -0.0926 | 5 | 2 | 24 | 60.05 |
COC=NN1CC2=C(C1)C=C(O)S2 | COC=NN1Cc2cc(O)sc2C1 | false | CCCCC1CC2CC(C)CC2C1 | c1cc2c(s1)CNC2 | 198.247 | 50.7318 | 1.359 | 5 | 1 | 23 | 45.06 |
O=S1(=O)C2OC2C=CC=CC11CO1 | O=S1(=O)C2OC2C=CC=CC12CO2 | false | CC1(C)C2CC2CCCCC12CC2 | O=S1(=O)C2OC2C=CC=CC12CO2 | 200.215 | 44.5438 | -0.0214 | 4 | 0 | 21 | 59.2 |
OC1C2NCC2(C=C)C2=C1SN=C2 | C=CC12CNC1C(O)c1sncc12 | false | CCC12CCC1C(C)C1CCCC12 | c1nsc2c1C1CNC1C2 | 194.259 | 50.7395 | 0.5857 | 4 | 2 | 23 | 45.15 |
CC(=C)N1C=NN=C2SC=C(C)N12 | C=C(C)N1C=NN=C2SC=C(C)N21 | false | CC(C)C1CCCC2CCC(C)C21 | C1=CN2NC=NN=C2S1 | 194.263 | 55.767 | 1.96 | 5 | 0 | 23 | 31.2 |
CC1(OC1C1CO1)C1=C(Cl)C=NN1 | CC1(c2[nH]ncc2Cl)OC1C1CO1 | false | CC1CCCC1C1(C)CC1C1CC1 | c1cc(C2OC2C2CO2)[nH]n1 | 200.625 | 45.5627 | 1.0759 | 3 | 1 | 22 | 53.74 |
CCC1=C(C)N=C2N1N(C)C=C2Cl | CCc1c(C)nc2c(Cl)cn(C)n12 | false | CCC1C(C)CC2C(C)CC(C)C12 | c1cn2[nH]ccc2n1 | 197.669 | 53.288 | 2.19702 | 3 | 0 | 25 | 22.23 |
CC1(C)COC1S(=O)(=O)NC1CC1 | CC1(C)COC1S(=O)(=O)NC1CC1 | true | CC1(C)CCC1C(C)(C)CC1CC1 | O=S(=O)(NC1CC1)C1CCO1 | 205.279 | 48.5985 | 0.4507 | 3 | 1 | 28 | 55.4 |
CC1(CN1)C(CCO)ONC(N)=S | CC1(C(CCO)ONC(N)=S)CN1 | false | CCCC(CCC(C)C)C1(C)CC1 | C1CN1 | 205.283 | 52.9046 | -1.1359 | 4 | 4 | 28 | 89.45 |
NCCC=CC1CN=CN1C(N)=S | NCCC=CC1CN=CN1C(N)=S | true | CCCCCC1CCCC1C(C)C | C1=NCCN1 | 198.295 | 58.5828 | -0.1525 | 3 | 2 | 27 | 67.64 |
CC1=CN(C(=S)NC=C)C(=N)C=N1 | C=CNC(=S)n1cc(C)ncc1=N | false | CCCC(C)C1CC(C)CCC1C | N=c1cncc[nH]1 | 194.263 | 54.1474 | 0.53709 | 4 | 2 | 23 | 53.7 |
CC12CC3OC(C)(CN1)C2S3(=O)=O | CC12CC3OC(C)(CN1)C2S3(=O)=O | true | CC12CCC3(C)CC(C1)C(C)(C)C23 | O=S1(=O)C2CC3NCC(O2)C31 | 203.263 | 47.0105 | -0.3496 | 4 | 1 | 26 | 55.4 |
CC12CC(OS(=O)(=O)C1)C(O)C2N | CC12CC(OS(=O)(=O)C1)C(O)C2N | true | CC1C2CC(C)(C)CC(C)(C2)C1C | O=S1(=O)CC2CCC(C2)O1 | 207.251 | 45.366 | -1.1868 | 5 | 2 | 26 | 89.62 |
COC1CCN(C1)C1=C(O)N=CS1 | COC1CCN(c2scnc2O)C1 | false | CCC1CCC(C2CCCC2C)C1 | c1ncc(N2CCCC2)s1 | 200.263 | 51.4058 | 1.0738 | 5 | 1 | 25 | 45.59 |
CC1CC#CC(N)CC2=CC1=NS2 | CC1CC#CC(N)Cc2cc1ns2 | false | CC1CCCC(C)C2CCC(C1)C2 | C1#CCCc2cc(ns2)CC1 | 192.287 | 54.6014 | 1.5235 | 3 | 1 | 25 | 38.91 |
CNC1=C(NC(=O)S1)C1NCC1C | CNc1sc(=O)[nH]c1C1NCC1C | false | CCC1CC(C)CC1C1CCC1C | O=c1[nH]c(C2CCN2)cs1 | 199.279 | 54.3941 | 0.7585 | 4 | 3 | 26 | 56.92 |
CC1OCS(=O)(=O)C1=CCON=C | C=NOCC=C1C(C)OCS1(=O)=O | false | CCCCCC1C(C)CCC1(C)C | C=C1COCS1(=O)=O | 205.235 | 47.9178 | 0.2935 | 5 | 0 | 24 | 64.96 |
CC1=C(C)C2=C(CO)NSC2=NC1 | CC1=C(C)C2=C(CO)NSC2=NC1 | true | CCC1CCC2CCC(C)C(C)C12 | C1=CC2=CNSC2=NC1 | 196.275 | 55.5145 | 1.2327 | 4 | 2 | 25 | 44.62 |
NC(=S)NC(=C)CN1CC1C1CN1 | C=C(CN1CC1C1CN1)NC(N)=S | false | CC(C)CC(C)CC1CC1C1CC1 | C1NC1C1CN1 | 198.295 | 56.2128 | -1.0107 | 3 | 3 | 27 | 63 |
CC1=NN=C2CCC3=C(N=CS3)N12 | Cc1nnc2n1-c1ncsc1CC2 | false | CC1CCC2CCC3CCCC3C12 | c1nc2c(s1)CCc1nncn1-2 | 192.247 | 49.176 | 1.13082 | 5 | 0 | 21 | 43.6 |
CC1C2OC(=N)NOC2(C)S1(=O)=O | CC1C2OC(=N)NOC2(C)S1(=O)=O | true | CC1CCC2(C)C(C1)C(C)C2(C)C | N=C1NOC2C(CS2(=O)=O)O1 | 206.223 | 43.6072 | -0.62573 | 5 | 2 | 23 | 88.48 |
CCC1NC2C(OS2(=O)=O)C1=NN | CCC1NC2C(OS2(=O)=O)C1=NN | true | CCC1CC2C(CC2(C)C)C1CC | N=C1CNC2C1OS2(=O)=O | 205.239 | 46.4179 | -1.2624 | 6 | 2 | 24 | 93.78 |
CCC(=C)C1OC11CONS1(=O)=O | C=C(CC)C1OC12CONS2(=O)=O | false | CCC(C)C1CC12CCCC2(C)C | O=S1(=O)NOCC12CO2 | 205.235 | 45.0425 | -0.0877 | 4 | 1 | 24 | 67.93 |
CCC(=NN(C)C)S(=O)(=O)N(C)C | CCC(=NN(C)C)S(=O)(=O)N(C)C | true | CCC(CC(C)C)C(C)(C)C(C)C | 207.299 | 54.0198 | 0.1629 | 4 | 0 | 30 | 52.98 | |
CCC1(CN(NC1C)C(N)=S)C#N | CCC1(C#N)CN(C(N)=S)NC1C | false | CCC1(CC)CC(C(C)C)CC1C | C1CNNC1 | 198.295 | 54.4261 | 0.35868 | 3 | 2 | 27 | 65.08 |
C=CC12OCS(=O)(=O)C1=CC(=C)O2 | C=CC12OCS(=O)(=O)C1=CC(=C)O2 | true | CCC12CCC(C)(C)C1CC(C)C2 | C=C1C=C2C(OCS2(=O)=O)O1 | 200.215 | 46.1078 | 0.699 | 4 | 0 | 21 | 52.6 |
CC1=CCCN(C=N)S(=O)(=O)C1=C | C=C1C(C)=CCCN(C=N)S1(=O)=O | false | CCC1CCCC(C)C(C)C1(C)C | C=C1C=CCCNS1(=O)=O | 200.263 | 51.9235 | 1.08897 | 3 | 1 | 25 | 61.23 |
CCN1N=C2N(O)SC=C2C1C#N | CCN1N=C2C(=CSN2O)C1C#N | false | CCC1CC2C(C)CCC2C1CC | C1=C2CNN=C2NS1 | 196.235 | 48.5155 | 0.76448 | 6 | 1 | 21 | 62.86 |
CC12CS(=O)(=O)C(N=CNO)C1O2 | CC12CS(=O)(=O)C(N=CNO)C1O2 | true | CCCCC1C2CC2(C)CC1(C)C | O=S1(=O)CC2OC2C1 | 206.223 | 44.267 | -1.0945 | 5 | 2 | 23 | 91.29 |
COC1=NNC(C=O)S(=O)(=O)C1C | COC1=NNC(C=O)S(=O)(=O)C1C | true | CCC1CCC(CC)C(C)(C)C1C | O=S1(=O)CC=NNC1 | 206.223 | 45.8135 | -1.1222 | 6 | 1 | 23 | 84.83 |
NCC(OC1CNS1(=O)=O)C1CC1 | NCC(OC1CNS1(=O)=O)C1CC1 | true | CCC(CC1CCC1(C)C)C1CC1 | O=S1(=O)NCC1OCC1CC1 | 206.267 | 47.3619 | -1.0006 | 4 | 2 | 27 | 81.42 |
CCC12CC3=NSN=C3N1C2C=O | CCC12Cc3nsnc3N1C2C=O | false | CCC1C2C3CCCC3CC12CC | C1c2nsnc2N2CC12 | 195.247 | 48.966 | 0.6305 | 5 | 0 | 22 | 45.86 |
C=C1OC2=NN(C=C2)C(=S)NC=C1 | C=C1C=CNC(=S)n2ccc(n2)O1 | false | CC1CCCC(C)C2CCC(C1)C2 | C=C1C=CNC(=S)n2ccc(n2)O1 | 193.231 | 52.2667 | 1.0255 | 4 | 1 | 20 | 39.08 |
NC1=CS(=O)(=O)OCC(CC#N)N1 | N#CCC1COS(=O)(=O)C=C(N)N1 | false | CCCC1CCC(C)(C)CC(C)C1 | O=S1(=O)C=CNCCO1 | 203.223 | 44.2959 | -1.02412 | 6 | 2 | 22 | 105.21 |
CC1=CN2C(S1)=NC1=C2C=CN1O | Cc1cn2c(nc3c2ccn3O)s1 | false | CC1CC2CC3C(C)CCC3C2C1 | c1cc2c(nc3sccn32)[nH]1 | 193.231 | 50.4865 | 1.89622 | 5 | 1 | 20 | 42.46 |
CN(C)CC(NO)=CC1=CSN=C1 | CN(C)CC(=Cc1cnsc1)NO | false | CCC(CC(C)C)CC1CCCC1 | c1cnsc1 | 199.279 | 53.5672 | 1.0244 | 5 | 2 | 26 | 48.39 |
CCCC(C)N1C=CC2CN2C1=S | CCCC(C)N1C=CC2CN2C1=S | true | CCCC(C)C1CCC2CC2C1C | S=C1NC=CC2CN12 | 196.319 | 58.441 | 1.9734 | 1 | 0 | 29 | 6.25 |
CS(=O)(=O)C12CC3(CCN3)CC1N2 | CS(=O)(=O)C12CC3(CCN3)CC1N2 | true | CC(C)(C)C12CC1CC1(CCC1)C2 | C1CC2(CC3NC3C2)N1 | 202.279 | 49.0832 | -0.775 | 4 | 2 | 27 | 68.11 |
O=S1(=O)CC2=C3CC4CC2C1C4C3 | O=S1(=O)CC2=C3CC4CC2C1C4C3 | true | CC1(C)CC2C3CC4CC2C1C4C3 | O=S1(=O)CC2=C3CC4CC2C1C4C3 | 196.271 | 48.9218 | 1.1397 | 2 | 0 | 25 | 34.14 |
S=C1NC(=CC#C)C=CN1CC#N | C#CC=C1C=CN(CC#N)C(=S)N1 | false | CCCC1CCC(CCC)C(C)C1 | C=C1C=CNC(=S)N1 | 189.243 | 54.1087 | 0.73088 | 2 | 1 | 20 | 39.06 |
CN1C2CC(NC2=O)(C=C)S1(=O)=O | C=CC12CC(C(=O)N1)N(C)S2(=O)=O | false | CCC12CC(C)C(C1)C(C)C2(C)C | O=C1NC2CC1NS2(=O)=O | 202.235 | 46.1585 | -0.9676 | 3 | 1 | 23 | 66.48 |
O=CC1COC2=C(SN=C2)N1C=O | O=CC1COc2cnsc2N1C=O | false | CCC1CCC2CCCC2C1CC | c1nsc2c1OCCN2 | 198.203 | 46.004 | 0.0658 | 5 | 0 | 19 | 59.5 |
CCC1=CC(CCC=O)=C(NC)S1 | CCc1cc(CCC=O)c(NC)s1 | false | CCCCC1CC(CC)CC1CC | c1ccsc1 | 197.303 | 57.6287 | 2.4837 | 3 | 1 | 28 | 29.1 |
CC1=CN(CS(C)(=O)=O)N(O)C1=N | Cc1cn(CS(C)(=O)=O)n(O)c1=N | false | CC1CC(CC(C)(C)C)C(C)C1C | N=c1cc[nH][nH]1 | 205.239 | 45.042 | -0.68311 | 6 | 2 | 24 | 88.08 |
CC(NN=CC(=C)S(O)(=O)=O)C=C | C=CC(C)NN=CC(=C)S(=O)(=O)O | false | CCC(C)CCCC(C)C(C)(C)C | 204.251 | 51.9753 | 0.5378 | 4 | 2 | 25 | 78.76 | |
CCC1(C)CN(N2C(C)C12)C(N)=S | CCC1(C)CN(C(N)=S)N2C(C)C21 | false | CCC1(C)CC(C(C)C)C2C(C)C21 | C1CC2CN2N1 | 199.323 | 56.9784 | 0.9496 | 2 | 1 | 30 | 32.27 |
CCC12CCCC1(O2)C1=NC=CS1 | CCC12CCCC1(c1nccs1)O2 | false | CCC12CCCC1(C1CCCC1)C2 | c1csc(C23CCCC2O3)n1 | 195.287 | 51.75 | 2.7013 | 3 | 0 | 26 | 25.42 |
CC1CS(=O)(=O)N2C=C(O)C=C2N1 | CC1CS(=O)(=O)n2cc(O)cc2N1 | false | CC1CC2CC(C)CC(C)(C)C2C1 | O=S1(=O)CCNc2cccn21 | 202.235 | 48.3663 | 0.1856 | 5 | 2 | 23 | 71.33 |
CC1CS(=O)(=O)C2CC(C#C)C12O | C#CC1CC2C1(O)C(C)CS2(=O)=O | false | CCC1CC2C(C)(C)CC(C)C12C | O=S1(=O)CCC2CCC21 | 200.259 | 48.6286 | -0.1963 | 3 | 1 | 25 | 54.37 |
C=C1OC(=CC1C#N)C1=CSC=N1 | C=C1OC(c2cscn2)=CC1C#N | false | CCC1CC(C2CCCC2)CC1C | C=C1CC=C(c2cscn2)O1 | 190.227 | 49.419 | 2.16768 | 4 | 0 | 19 | 45.91 |
COC1CC2=C(C=CS2)C1C=NO | COC1Cc2sccc2C1C=NO | false | CCCC1C(CC)CC2CCCC21 | c1cc2c(s1)CCC2 | 197.259 | 51.8395 | 1.8628 | 4 | 1 | 24 | 41.82 |
OC12CCS(=O)(=O)C1=CC=NNC2 | O=S1(=O)CCC2(O)CNN=CC=C21 | false | CC1(C)CCC2(C)CCCCCC12 | O=S1(=O)CCC2CNN=CC=C21 | 202.235 | 47.9313 | -0.9911 | 5 | 2 | 23 | 78.76 |
OC1C(O)C1C1=NSC2=C1OC=N2 | OC1C(O)C1c1nsc2ncoc12 | false | CC1C(C)C1C1CCC2CCCC21 | c1nc2snc(C3CC3)c2o1 | 198.203 | 44.4356 | 0.1033 | 6 | 2 | 19 | 79.38 |
C=CC1C2C3C4CC(C4)N3C(=S)N12 | C=CC1C2C3C4CC(C4)N3C(=S)N12 | true | CCC1C2C(C)C3C4CC(C4)C3C12 | S=C1N2CC2C2C3CC(C3)N12 | 192.287 | 54.349 | 0.9865 | 1 | 0 | 25 | 6.25 |
CN(C)N(C=N)C1CCCS1(=O)=O | CN(C)N(C=N)C1CCCS1(=O)=O | true | CCC(C(C)C)C1CCCC1(C)C | O=S1(=O)CCCC1 | 205.283 | 51.1185 | -0.09323 | 4 | 1 | 28 | 64.47 |
CC1C(CN)NC2C1(C)NS2(=O)=O | CC1C(CN)NC2C1(C)NS2(=O)=O | true | CCC1CC2C(C)(C)CC2(C)C1C | O=S1(=O)NC2CCNC21 | 205.283 | 49.3906 | -1.4292 | 4 | 3 | 28 | 84.22 |
CC1=C(O)C(CC(CN)CO)=NS1 | Cc1snc(CC(CN)CO)c1O | false | CCC(CC)CC1CCC(C)C1C | c1cnsc1 | 202.279 | 51.85 | 0.26682 | 5 | 3 | 27 | 79.37 |
CN1CC2(CC2)C=NN(C=O)C1=S | CN1CC2(C=NN(C=O)C1=S)CC2 | false | CCC1CCC2(CC2)CC(C)C1C | S=C1NCC2(C=NN1)CC2 | 197.263 | 53.29 | 0.4411 | 3 | 0 | 24 | 35.91 |
N=C1N=CNCC(=O)C(=O)S1(=O)=O | N=C1N=CNCC(=O)C(=O)S1(=O)=O | true | CC1CCCCC(C)C(C)(C)C1C | N=C1N=CNCC(=O)C(=O)S1(=O)=O | 203.179 | 43.1552 | -1.93683 | 6 | 2 | 18 | 116.52 |
CN=C1NC2=C(S1)C(=C)NC(=N)C2 | C=C1NC(=N)Cc2[nH]c(=NC)sc21 | false | CCC1CC2CC(C)CC(C)C2C1 | C=C1NC(=N)Cc2[nH]c(=N)sc21 | 194.263 | 53.7571 | 0.70037 | 3 | 3 | 23 | 64.03 |
CNNS(=O)(=O)C1=CCC(C)(C)O1 | CNNS(=O)(=O)C1=CCC(C)(C)O1 | true | CCCC(C)(C)C1CCC(C)(C)C1 | C1=COCC1 | 206.267 | 48.9792 | 0.0805 | 4 | 2 | 27 | 67.43 |
N=CNN(C(=N)C=O)C1=CC=CS1 | N=CNN(C(=N)C=O)c1cccs1 | false | CCCC(C(C)CC)C1CCCC1 | c1ccsc1 | 196.235 | 52.5081 | 0.84234 | 4 | 3 | 21 | 80.04 |
CC1N=C2NC(=S)NC2C(C)C1C | CC1N=C2NC(=S)NC2C(C)C1C | true | CC1CC2CC(C)C(C)C(C)C2C1 | S=C1NC2=NCCCC2N1 | 197.307 | 57.8824 | 0.9055 | 2 | 2 | 28 | 36.42 |
CC1(C=NNS1(=O)=O)C(CN)C#C | C#CC(CN)C1(C)C=NNS1(=O)=O | false | CCC(CC)C1(C)CCCC1(C)C | O=S1(=O)CC=NN1 | 201.251 | 50.3299 | -1.128 | 4 | 2 | 24 | 84.55 |
CC1CC2C=NOS(=O)(=O)C(C)N12 | CC1CC2C=NOS(=O)(=O)C(C)N12 | true | CC1CC2CCCC(C)(C)C(C)C12 | O=S1(=O)CN2CCC2C=NO1 | 204.251 | 47.6648 | 0.141 | 5 | 0 | 25 | 58.97 |
CCC1C(C)C1(OC)S(=O)(=O)C=O | CCC1C(C)C1(OC)S(=O)(=O)C=O | true | CCC1C(C)C1(CC)C(C)(C)CC | C1CC1 | 206.263 | 48.3553 | 0.61 | 4 | 0 | 27 | 60.44 |
S=C1NCC#CCC2=CN1NCC2 | S=C1NCC#CCC2=CN1NCC2 | true | CC1CCCCCC2CCCC1C2 | S=C1NCC#CCC2=CN1NCC2 | 193.275 | 55.5354 | 0.3622 | 2 | 2 | 24 | 27.3 |
CC1CS(=O)(=O)NC=CS(=O)(=O)C1 | CC1CS(=O)(=O)C=CNS(=O)(=O)C1 | false | CC1CC(C)(C)CCCC(C)(C)C1 | O=S1(=O)C=CNS(=O)(=O)CCC1 | 225.291 | 49.0133 | -0.5585 | 4 | 1 | 24 | 80.31 |
NC1=NON(CC2=CSC=C2)C1=O | Nc1non(Cc2ccsc2)c1=O | false | CC1CCC(CC2CCCC2)C1C | O=c1cnon1Cc1ccsc1 | 197.219 | 48.5964 | 0.5283 | 6 | 1 | 20 | 74.05 |
NC1=C(C(=C)CC2OC12)S(N)(=O)=O | C=C1CC2OC2C(N)=C1S(N)(=O)=O | false | CC1CC2CC2C(C)C1C(C)(C)C | C=C1C=CC2OC2C1 | 202.235 | 46.7386 | -0.8275 | 4 | 2 | 23 | 98.71 |
CNC1=CC(Cl)=C(Cl)C(OC=O)=N1 | CNc1cc(Cl)c(Cl)c(OC=O)n1 | false | CCCC1CC(CC)CC(C)C1C | c1ccncc1 | 221.043 | 50.4957 | 1.9653 | 4 | 1 | 19 | 51.22 |
O=C1C=CSN1OC=CC1CCN1 | O=c1ccsn1OC=CC1CCN1 | false | CC1CCCC1CCCC1CCC1 | O=c1ccsn1OC=CC1CCN1 | 198.247 | 50.7067 | 0.214 | 5 | 1 | 23 | 43.26 |
NC1(CC1)C12OC=CC1NS2(=O)=O | NC1(C23OC=CC2NS3(=O)=O)CC1 | false | CC1(C)CC2CCCC21C1(C)CC1 | O=S1(=O)NC2C=COC21C1CC1 | 202.235 | 44.9519 | -0.9805 | 4 | 2 | 23 | 81.42 |
CCC=CC=NOS(=O)(=O)N(C)C | CCC=CC=NOS(=O)(=O)N(C)C | true | CCCCCCCC(C)(C)C(C)C | 206.267 | 51.6148 | 0.7614 | 4 | 0 | 27 | 58.97 | |
CC1(C)N=C2SC=NN2N2CCC12 | CC1(C)N=C2SC=NN2N2CCC21 | false | CC1(C)CC2CCCC2C2CCC21 | C1=NN2C(=NCC3CCN32)S1 | 196.279 | 54.547 | 1.116 | 5 | 0 | 25 | 31.2 |
NC=NOC1C(CS1(=O)=O)C=NO | NC=NOC1C(C=NO)CS1(=O)=O | false | CCCCC1C(CCC)CC1(C)C | O=S1(=O)CCC1 | 207.211 | 45.1077 | -1.2643 | 6 | 2 | 22 | 114.34 |
CN(C)NC(=N)C1=CC(=NS1)C#N | CN(C)NC(=N)c1cc(C#N)ns1 | false | CCC1CCC(C(C)CC(C)C)C1 | c1cnsc1 | 195.251 | 50.4804 | 0.40635 | 5 | 2 | 22 | 75.8 |
CC(C)NC1=CS(=O)(=O)C(CO)=C1 | CC(C)NC1=CS(=O)(=O)C(CO)=C1 | true | CCC1CC(CC(C)C)CC1(C)C | O=S1(=O)C=CC=C1 | 203.263 | 50.4433 | 0.1304 | 4 | 2 | 26 | 66.4 |
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