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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
ON=C1OCS(=O)(=O)CC1C1CC1 | O=S1(=O)COC(=NO)C(C2CC2)C1 | false | CCC1CCC(C)(C)CC1C1CC1 | N=C1OCS(=O)(=O)CC1C1CC1 | 205.235 | 45.1743 | 0.2028 | 5 | 1 | 24 | 75.96 |
CC1(N)C=CC2(C#C)C1NS2(=O)=O | C#CC12C=CC(C)(N)C1NS2(=O)=O | false | CCC12CCC(C)(C)C1CC2(C)C | O=S1(=O)NC2CC=CC21 | 198.247 | 49.1399 | -1.0528 | 3 | 2 | 23 | 72.19 |
O=CC1=CNC(=S)NC(=S)NC=C1 | O=Cc1cc[nH]c(=S)[nH]c(=S)[nH]c1 | false | CCC1CCCC(C)CC(C)CC1 | S=c1[nH]cccc[nH]c(=S)[nH]1 | 213.287 | 54.1776 | 2.06678 | 3 | 3 | 20 | 64.44 |
O=C1CC2=C(C=C(S2)C#C)C1C#N | C#Cc1cc2c(s1)CC(=O)C2C#N | false | CCC1CC2CC(C)C(CC)C2C1 | O=C1Cc2ccsc2C1 | 187.223 | 49.319 | 1.46178 | 3 | 0 | 18 | 40.86 |
CC1=CCOC(=C)CN(N)C(=S)N1 | C=C1CN(N)C(=S)NC(C)=CCO1 | false | CC1CCCC(C)CC(C)C(C)C1 | C=C1CNC(=S)NC=CCO1 | 199.279 | 55.4761 | 0.4843 | 3 | 2 | 26 | 50.52 |
O=C1NC(=O)C2=C(SN=C2O1)C#C | C#Cc1snc2oc(=O)[nH]c(=O)c12 | false | CCC1CCC2CC(C)CC(C)C12 | O=c1[nH]c(=O)c2csnc2o1 | 194.171 | 46.7117 | -0.0809 | 5 | 1 | 15 | 75.96 |
OC(C#C)C1CC(=O)S(=O)(=O)C1=O | C#CC(O)C1CC(=O)S(=O)(=O)C1=O | false | CCC(C)C1CC(C)C(C)(C)C1C | O=C1CCC(=O)S1(=O)=O | 202.187 | 41.8806 | -1.5316 | 5 | 1 | 19 | 88.51 |
CNC(=S)N1OC2CN3CC2C1C3 | CNC(=S)N1OC2CN3CC2C1C3 | true | CCC(C)C1CC2CC3CC2C1C3 | C1C2NOC3CN1CC23 | 199.279 | 52.0877 | -0.5795 | 3 | 1 | 26 | 27.74 |
CC(O)C1=NNS(=O)(=O)CC1C=O | CC(O)C1=NNS(=O)(=O)CC1C=O | true | CCC1CC(C)(C)CCC1C(C)C | O=S1(=O)CCC=NN1 | 206.223 | 45.5923 | -1.5287 | 5 | 2 | 23 | 95.83 |
CCC#CC1NN=C2N(C)SN=C12 | CCC#CC1NN=C2C1=NSN2C | false | CCCCC1CCC2C(C)CCC12 | C1NN=C2NSN=C12 | 194.263 | 55.2147 | 0.6347 | 5 | 1 | 23 | 39.99 |
ON=C1NC2=CSC=C2C(=N1)C#N | N#Cc1nc(=NO)[nH]c2cscc12 | false | CCC1CC(CC)C2CCCC2C1 | N=c1ncc2cscc2[nH]1 | 192.203 | 46.0352 | 0.78598 | 5 | 2 | 17 | 85.06 |
C=CCNC1C(=O)OC(=C)S1(=O)=O | C=CCNC1C(=O)OC(=C)S1(=O)=O | true | CCCCC1C(C)CC(C)C1(C)C | C=C1OC(=O)CS1(=O)=O | 203.219 | 46.1395 | -0.4691 | 5 | 1 | 22 | 72.47 |
CC=C(C1=NNC2CC12)S(C)(=O)=O | CC=C(C1=NNC2CC12)S(C)(=O)=O | true | CCC(C1CCC2CC21)C(C)(C)C | C1=NNC2CC12 | 200.263 | 51.0665 | 0.2825 | 4 | 1 | 25 | 58.53 |
CC(N)(CCC1=C(O)SC=N1)C=C | C=CC(C)(N)CCc1ncsc1O | false | CCC(C)(C)CCC1CCCC1C | c1cscn1 | 198.291 | 54.8892 | 1.6847 | 4 | 2 | 27 | 59.14 |
OCC1OCC11CC(=N)NS1(=O)=O | N=C1CC2(COC2CO)S(=O)(=O)N1 | false | CCC1CCC12CC(C)CC2(C)C | N=C1CC2(COC2)S(=O)(=O)N1 | 206.223 | 43.956 | -1.58333 | 5 | 3 | 23 | 99.48 |
CC1C2CC1CC(C)S(=O)(=O)NC2 | CC1C2CNS(=O)(=O)C(C)CC1C2 | false | CC1C2CCC(C)(C)C(C)CC1C2 | O=S1(=O)CCC2CC(CN1)C2 | 203.307 | 51.7625 | 0.9702 | 2 | 1 | 30 | 46.17 |
CN1C(=C)CCC1=NC1=NC=CS1 | C=C1CCC(=Nc2nccs2)N1C | false | CC1CCC(CC2CCCC2)C1C | C=C1CCC(=Nc2nccs2)N1 | 193.275 | 55.346 | 2.4124 | 3 | 0 | 24 | 28.49 |
O=S1(=O)CC=C2OC(CON12)C#C | C#CC1CON2C(=CCS2(=O)=O)O1 | false | CCC1CCC2C(CCC2(C)C)C1 | O=S1(=O)CC=C2OCCON21 | 201.203 | 43.3668 | -0.5632 | 4 | 0 | 20 | 55.84 |
CC(O)CC(=O)C#CC1=NC=CS1 | CC(O)CC(=O)C#Cc1nccs1 | false | CC(C)CC(C)CCC1CCCC1 | c1cscn1 | 195.243 | 50.2968 | 0.8346 | 4 | 1 | 22 | 50.19 |
NC12CC1CC=C2S(=O)(=O)NC=O | NC12CC1CC=C2S(=O)(=O)NC=O | true | CCCC(C)(C)C1CCC2CC21C | C1=CC2CC2C1 | 202.235 | 45.8449 | -0.9328 | 4 | 2 | 23 | 89.26 |
CN1CCC(C)(C=O)S(=O)(=O)N=C1 | CN1C=NS(=O)(=O)C(C)(C=O)CC1 | false | CCC1(C)CCC(C)CCC1(C)C | O=S1(=O)CCCNC=N1 | 204.251 | 49.1278 | -0.3624 | 4 | 0 | 25 | 66.81 |
CC=CC12NC(=S)NC1(C)C2CN | CC=CC12NC(=S)NC1(C)C2CN | true | CCCC12CC(C)CC1(C)C2CC | S=C1NC2CC2N1 | 197.307 | 57.3638 | 0.1262 | 2 | 3 | 28 | 50.08 |
CCCCNC(=S)N(C=O)N=CC | CC=NN(C=O)C(=S)NCCCC | false | CCCCCC(C)C(CC)CCC | 201.295 | 57.5777 | 1.1251 | 3 | 1 | 28 | 44.7 | |
OC(=O)C1CN2C1CNNS2(=O)=O | O=C(O)C1CN2C1CNNS2(=O)=O | false | CC(C)C1CC2C1CCCC2(C)C | O=S1(=O)NNCC2CCN21 | 207.211 | 41.678 | -2.276 | 4 | 3 | 22 | 98.74 |
OC1CC2(C=CS(=O)(=O)C2O)C1O | O=S1(=O)C=CC2(CC(O)C2O)C1O | false | CC1CC2(CCC(C)(C)C2C)C1C | O=S1(=O)C=CC2(CCC2)C1 | 206.219 | 43.1302 | -1.6412 | 5 | 3 | 23 | 94.83 |
CN1C2CC=C3CCC(NC1=S)C23 | CN1C(=S)NC2CCC3=CCC1C32 | false | CC1CC2CCC3CCC(C1C)C32 | S=C1NC2CC=C3CCC(N1)C32 | 194.303 | 56.4967 | 1.2836 | 1 | 1 | 27 | 15.27 |
CC(=C)C1(CCC=C1)S(=O)(=O)CO | C=C(C)C1(S(=O)(=O)CO)C=CCC1 | false | CCC(C)(C)C1(C(C)C)CCCC1 | C1=CCCC1 | 202.275 | 51.9246 | 1.0159 | 3 | 1 | 27 | 54.37 |
CC(=NN)C1=NN=CC2=CSC=C12 | CC(=NN)c1nncc2cscc12 | false | CCC(C)C1CCCC2CCCC21 | c1nncc2cscc12 | 192.247 | 53.8134 | 1.374 | 5 | 1 | 21 | 64.16 |
OCC1CNC(=S)N(CC=C)C1=C | C=CCN1C(=C)C(CO)CNC1=S | false | CCCC1C(C)CCC(CC)C1C | C=C1CCNC(=S)N1 | 198.291 | 57.2195 | 0.4847 | 2 | 2 | 27 | 35.5 |
ClC1=CN=C2C3C4CCN(C34)C2=C1 | Clc1cnc2c(c1)N1CCC3C2C31 | false | CC1CCC2C(C1)C1CCC3C2C13 | c1cnc2c(c1)N1CCC3C2C31 | 192.649 | 51.229 | 2.0407 | 2 | 0 | 22 | 16.13 |
CC(O)C1=CNC2=NSC(C=C)=C12 | C=Cc1snc2[nH]cc(C(C)O)c12 | false | CCC1CCC2CCC(C(C)C)C12 | c1cc2csnc2[nH]1 | 194.259 | 54.6955 | 2.3207 | 3 | 2 | 23 | 48.91 |
CC(C)=C(C(N)=O)C1=NC(N)=NS1 | CC(C)=C(C(N)=O)c1nc(N)ns1 | false | CC1CCC(C(C(C)C)C(C)C)C1 | c1ncsn1 | 198.251 | 51.7838 | 0.399 | 5 | 2 | 23 | 94.89 |
CS(=O)(=O)C1=CC(CO)(CO1)C=C | C=CC1(CO)C=C(S(C)(=O)=O)OC1 | false | CCC1(CC)CCC(C(C)(C)C)C1 | C1=COCC1 | 204.247 | 48.5946 | 0.0673 | 4 | 1 | 25 | 63.6 |
CC=C(C(C=C)C#N)C1=NSC=C1 | C=CC(C#N)C(=CC)c1ccsn1 | false | CCC(CC)C(CC)C1CCCC1 | c1cnsc1 | 190.271 | 55.065 | 2.87218 | 3 | 0 | 23 | 36.68 |
CC1(CCN)OS(=O)(=O)NN2CC12 | CC1(CCN)OS(=O)(=O)NN2CC21 | false | CCCC1(C)CC(C)(C)CC2CC21 | O=S1(=O)NN2CC2CO1 | 207.255 | 45.7109 | -1.4423 | 5 | 2 | 26 | 84.43 |
CNC1(C)CCC2(CC2O)S1(=O)=O | CNC1(C)CCC2(CC2O)S1(=O)=O | true | CCC1(C)CCC2(CC2C)C1(C)C | O=S1(=O)CCCC12CC2 | 205.279 | 48.9733 | -0.366 | 4 | 2 | 28 | 66.4 |
N=CN1OC(C2CN2)C2=C1SC=C2 | N=CN1OC(C2CN2)c2ccsc21 | false | CCC1CC(C2CC2)C2CCCC12 | c1cc2c(s1)NOC2C1CN1 | 195.247 | 51.1984 | 1.11967 | 4 | 2 | 22 | 58.26 |
CC(C=CCN)C1=C(CN)SC=C1 | CC(C=CCN)c1ccsc1CN | false | CCCCC(C)C1CCCC1CC | c1ccsc1 | 196.319 | 58.8198 | 1.8252 | 3 | 2 | 29 | 52.04 |
CC(OC=C)C1=CSN=C1C1CO1 | C=COC(C)c1csnc1C1CO1 | false | CCCC(C)C1CCCC1C1CC1 | c1cc(C2CO2)ns1 | 197.259 | 50.504 | 2.4355 | 4 | 0 | 24 | 34.65 |
CC(N)C1=C(Cl)C(CC(C)=C)=NS1 | C=C(C)Cc1nsc(C(C)N)c1Cl | false | CC(C)CC1CCC(C(C)C)C1C | c1cnsc1 | 216.737 | 58.2444 | 2.9348 | 3 | 1 | 26 | 38.91 |
ON=CC=CC(=C)C1=NC(O)=CS1 | C=C(C=CC=NO)c1nc(O)cs1 | false | CCCCCC(C)C1CCC(C)C1 | c1cscn1 | 196.231 | 52.2313 | 1.8781 | 5 | 2 | 21 | 65.71 |
NC1CC2=NCCN2OS(=O)(=O)C1 | NC1CC2=NCCN2OS(=O)(=O)C1 | true | CC1CC2CCCC2CC(C)(C)C1 | O=S1(=O)CCCC2=NCCN2O1 | 205.239 | 46.4722 | -1.3071 | 6 | 1 | 24 | 84.99 |
C=CC#CS(=O)(=O)NC1=CSN=C1 | C=CC#CS(=O)(=O)Nc1cnsc1 | false | CCCCC(C)(C)CC1CCCC1 | c1cnsc1 | 214.271 | 52.6295 | 1.0317 | 4 | 1 | 19 | 59.06 |
CC(CNC(N)=O)S(=O)(=O)N(C)C | CC(CNC(N)=O)S(=O)(=O)N(C)C | true | CC(C)CCC(C)C(C)(C)C(C)C | 209.271 | 49.6549 | -1.0654 | 3 | 2 | 28 | 92.5 | |
CNC(C)C(C)COS(=O)(=O)CO | CNC(C)C(C)COS(=O)(=O)CO | true | CCC(C)C(C)CCC(C)(C)CC | 211.283 | 49.6433 | -0.4734 | 5 | 2 | 30 | 75.63 | |
CC1=CSN=C1CC1CC1OC=C | C=COC1CC1Cc1nscc1C | false | CCCC1CC1CC1CCCC1C | c1cc(CC2CC2)ns1 | 195.287 | 53.732 | 2.54262 | 3 | 0 | 26 | 22.12 |
NC1=C(NC=O)C(O)=C2C=CSN12 | Nc1c(NC=O)c(O)c2ccsn12 | false | CCCC1C(C)C2CCCC2C1C | c1cc2ccsn2c1 | 197.219 | 51.0379 | 0.8569 | 5 | 3 | 20 | 79.76 |
CC(=O)C1=NC=C(C)C(C#C)=C1Cl | C#Cc1c(C)cnc(C(C)=O)c1Cl | false | CCC1C(C)CCC(C(C)C)C1C | c1ccncc1 | 193.633 | 51.9235 | 2.22732 | 2 | 0 | 21 | 29.96 |
CCOC1C(C)NC(=O)NS1(=O)=O | CCOC1C(C)NC(=O)NS1(=O)=O | true | CCCC1C(C)CC(C)CC1(C)C | O=C1NCCS(=O)(=O)N1 | 208.239 | 45.4632 | -0.6199 | 4 | 2 | 25 | 84.5 |
CN1CC2C1C(=C)C1=C2C=C(O)S1 | C=C1c2sc(O)cc2C2CN(C)C12 | false | CC1CC2C(C)C3C(C)CC3C2C1 | C=C1c2sccc2C2CNC12 | 193.271 | 54.1768 | 1.8781 | 3 | 1 | 24 | 23.47 |
NC(CO)C(CC1=CSN=C1)C=C | C=CC(Cc1cnsc1)C(N)CO | false | CCC(C)C(CC)CC1CCCC1 | c1cnsc1 | 198.291 | 54.5662 | 0.8074 | 4 | 2 | 27 | 59.14 |
CC(O)CN(C)CC1NCS1(=O)=O | CC(O)CN(C)CC1NCS1(=O)=O | true | CC(C)CC(C)CC1CCC1(C)C | O=S1(=O)CNC1 | 208.283 | 49.8883 | -1.3994 | 5 | 2 | 29 | 69.64 |
CC(N)CC1CS(=O)(=O)N1C1CC1 | CC(N)CC1CS(=O)(=O)N1C1CC1 | true | CC(C)CC1CC(C)(C)C1C1CC1 | O=S1(=O)CCN1C1CC1 | 204.295 | 50.7022 | -0.0999 | 3 | 1 | 29 | 63.4 |
CN1CC=CCC2CC(N2)S1(=O)=O | CN1CC=CCC2CC(N2)S1(=O)=O | true | CC1CCCCC2CC(C2)C1(C)C | O=S1(=O)NCC=CCC2CC1N2 | 202.279 | 50.6355 | -0.1041 | 3 | 1 | 27 | 49.41 |
CC(=C)S(=O)(=O)N=C1OC(=O)C=N1 | C=C(C)S(=O)(=O)N=C1N=CC(=O)O1 | false | CC1CCC(CC(C)(C)C(C)C)C1 | N=C1N=CC(=O)O1 | 202.191 | 45.7528 | -0.1666 | 4 | 0 | 19 | 85.16 |
NC(CCCCC1CO1)S(N)(=O)=O | NC(CCCCC1CO1)S(N)(=O)=O | true | CC(CCCCC1CC1)C(C)(C)C | C1CO1 | 208.283 | 49.2906 | -0.4811 | 4 | 2 | 29 | 98.71 |
CC(=NO)N(C(=C)CN)S(C)(=O)=O | C=C(CN)N(C(C)=NO)S(C)(=O)=O | false | CCC(C)C(C(C)CC)C(C)(C)C | 207.255 | 49.7727 | -0.472 | 5 | 2 | 26 | 95.99 | |
O=NC=C1NN2CS(=O)(=O)CC2=C1 | O=NC=C1C=C2CS(=O)(=O)CN2N1 | false | CCCC1CC2CC(C)(C)CC2C1 | C=C1C=C2CS(=O)(=O)CN2N1 | 201.207 | 45.5895 | -0.3158 | 6 | 1 | 20 | 78.84 |
CC(=O)C(N1CC1)C1=CC(O)=CS1 | CC(=O)C(c1cc(O)cs1)N1CC1 | false | CC1CCC(C(C(C)C)C2CC2)C1 | c1csc(CN2CC2)c1 | 197.259 | 50.9788 | 1.3994 | 4 | 1 | 24 | 40.31 |
CNC(=S)NN(C=NC)C(=C)C#C | C#CC(=C)N(C=NC)NC(=S)NC | false | CCCC(CC(C)CC)C(C)CC | 196.279 | 59.0214 | 0.1023 | 2 | 2 | 25 | 39.66 | |
CNN=CC1CCONC(=S)N1C | CNN=CC1CCONC(=S)N1C | true | CCCCC1CCCCC(C)C1C | S=C1NCCCON1 | 202.283 | 55.4054 | -0.2982 | 4 | 2 | 27 | 48.89 |
COC1(CC(N)=N)CS(=O)(=O)NO1 | COC1(CC(=N)N)CS(=O)(=O)NO1 | false | CCC1(CC(C)C)CCC(C)(C)C1 | O=S1(=O)CCON1 | 209.227 | 44.2786 | -1.48023 | 5 | 3 | 24 | 114.5 |
CCC1(C)CNC2=NSC(CN)=C12 | CCC1(C)CNc2nsc(CN)c21 | false | CCC1CCC2CCC(C)(CC)C12 | c1snc2c1CCN2 | 197.307 | 56.1381 | 1.695 | 4 | 2 | 28 | 50.94 |
CN1CC2C3C4C(CN23)S(=O)(=O)C14 | CN1CC2C3C4C(CN23)S(=O)(=O)C41 | false | CC1CC2C3CC4C(C23)C1C4(C)C | O=S1(=O)C2CN3C4CNC1C2C43 | 200.263 | 46.8978 | -1.2625 | 4 | 0 | 25 | 40.39 |
CCCC1(CN(C)CS1(=O)=O)C=C | C=CC1(CCC)CN(C)CS1(=O)=O | false | CCCC1(CC)CC(C)CC1(C)C | O=S1(=O)CCNC1 | 203.307 | 54.2528 | 1.029 | 3 | 0 | 30 | 37.38 |
NN=C1OC2=C(CC(OC=O)=C2)S1 | NN=c1oc2c(s1)CC(OC=O)=C2 | false | CCCC1CC2CC(CC)CC2C1 | N=c1oc2c(s1)CC=C2 | 198.203 | 45.1654 | 0.1855 | 6 | 1 | 19 | 77.82 |
COC(=C)C1CS(=O)(=O)N(N)C1=C | C=C(OC)C1CS(=O)(=O)N(N)C1=C | false | CCC(C)C1CC(C)(C)C(C)C1C | C=C1CCS(=O)(=O)N1 | 204.251 | 48.5922 | -0.2045 | 4 | 1 | 25 | 72.63 |
CC1=C2CC3=C(C=CS3)C2NCC1 | CC1=C2Cc3sccc3C2NCC1 | false | CC1CCCC2C1CC1CCCC12 | C1=C2Cc3sccc3C2NCC1 | 191.299 | 56.0837 | 2.6551 | 2 | 1 | 26 | 12.03 |
CN(CC1CO1)CC1=C(C)SN=C1 | Cc1sncc1CN(C)CC1CO1 | false | CC(CC1CC1)CC1CCCC1C | c1nscc1CNCC1CO1 | 198.291 | 52.925 | 1.28212 | 4 | 0 | 27 | 28.66 |
NNC(NC=CC1=CC=CS1)=NO | NNC(=NO)NC=Cc1cccs1 | false | CCC(CC)CCCC1CCCC1 | c1ccsc1 | 198.251 | 53.0333 | 0.5169 | 4 | 4 | 23 | 82.67 |
COC1=C2C(=O)CC(C=C)C2=NS1 | C=CC1CC(=O)c2c1nsc2OC | false | CCC1CC(C)C2C(CC)CCC12 | O=C1CCc2nscc21 | 195.243 | 50.5515 | 2.0077 | 4 | 0 | 22 | 39.19 |
CN=C1SC(=N)N2N1C=CC=C2C | CN=c1sc(=N)n2c(C)cccn12 | false | CCC1CC(C)C2C(C)CCCC12 | N=c1sc(=N)n2ccccn12 | 194.263 | 50.8017 | 0.41869 | 5 | 1 | 23 | 45.03 |
CN(N=CC=CC#C)C(=S)NC=C | C#CC=CC=NN(C)C(=S)NC=C | false | CCCCCCC(C)C(C)CCC | 193.275 | 60.1587 | 1.1114 | 2 | 1 | 24 | 27.63 | |
O=S1(=O)CC2OC2C2=CNN=C2C1 | O=S1(=O)Cc2n[nH]cc2C2OC2C1 | false | CC1(C)CC2CCCC2C2CC2C1 | O=S1(=O)Cc2n[nH]cc2C2OC2C1 | 200.219 | 43.6925 | -0.222 | 4 | 1 | 21 | 75.35 |
COC1=C(O)SC(C#C)=C1C(C)C | C#Cc1sc(O)c(OC)c1C(C)C | false | CCC1CC(C)C(CC)C1C(C)C | c1ccsc1 | 196.271 | 54.5598 | 2.567 | 3 | 1 | 25 | 29.46 |
CC(=CC=C)C1=NS(=O)(=O)C(=C)O1 | C=CC=C(C)C1=NS(=O)(=O)C(=C)O1 | false | CCCC(C)C1CC(C)C(C)(C)C1 | C=C1OC=NS1(=O)=O | 199.231 | 50.5338 | 1.3484 | 3 | 0 | 22 | 55.73 |
CC1=CC(NO)=C(NC=N)C=C1Cl | Cc1cc(NO)c(NC=N)cc1Cl | false | CCCC1CC(C)C(C)CC1CC | c1ccccc1 | 199.641 | 54.0046 | 2.46849 | 3 | 4 | 23 | 68.14 |
CCN1C(C)C(CCNC1=S)=CC | CC=C1CCNC(=S)N(CC)C1C | false | CCC1CCCC(C)C(CC)C1C | C=C1CCNC(=S)NC1 | 198.335 | 60.8167 | 1.9213 | 1 | 1 | 31 | 15.27 |
CN(CCN)C(=O)N=C1NC=CS1 | CN(CCN)C(=O)N=c1[nH]ccs1 | false | CCCC(C)C(C)CC1CCCC1 | N=c1[nH]ccs1 | 200.267 | 51.3131 | -0.0126 | 3 | 2 | 25 | 74.48 |
C1CN1C1=NC2=C(S1)C1OC1CC2 | C1CC2OC2c2sc(N3CC3)nc21 | false | C1CC1C1CC2CCC3CC3C2C1 | C1CC2OC2c2sc(N3CC3)nc21 | 194.259 | 50.262 | 1.3492 | 4 | 0 | 23 | 28.43 |
CNC(=S)NCCC1=CN=C(N)S1 | CNC(=S)NCCc1cnc(N)s1 | false | CCC(C)CCCC1CCC(C)C1 | c1cscn1 | 216.335 | 59.8908 | 0.3617 | 4 | 3 | 25 | 62.97 |
CC1NC(=N)OC2=C1C(C=O)=NS2 | CC1NC(=N)Oc2snc(C=O)c21 | false | CCC1CCC2CC(C)CC(C)C12 | N=C1NCc2cnsc2O1 | 197.219 | 47.4069 | 0.93337 | 5 | 2 | 20 | 75.07 |
CNC1=NC(C#C)=C(NNC=O)S1 | C#Cc1nc(NC)sc1NNC=O | false | CCCCC1CC(CC)CC1CC | c1cscn1 | 196.235 | 52.4181 | 0.239 | 5 | 3 | 21 | 66.05 |
CC(C)C=NOS(=O)(=O)C(=C)CN | C=C(CN)S(=O)(=O)ON=CC(C)C | false | CCC(C)C(C)(C)CCCC(C)C | 206.267 | 51.5292 | 0.447 | 5 | 1 | 27 | 81.75 | |
CCCC=C1C=CN(C(N)=S)C1=O | CCCC=C1C=CN(C(N)=S)C1=O | true | CCCCC1CCC(C(C)C)C1C | C=C1C=CNC1=O | 196.275 | 55.7624 | 1.3124 | 2 | 1 | 25 | 46.33 |
C(OC1=CC=NN=C1)C1=CSN=C1 | c1cc(OCc2cnsc2)cnn1 | false | C1CCC(CCC2CCCC2)CC1 | c1cc(OCc2cnsc2)cnn1 | 193.231 | 48.478 | 1.5121 | 5 | 0 | 20 | 47.9 |
COC1=CSN=C1C(=N)NC(C)=C | C=C(C)NC(=N)c1nscc1OC | false | CCC1CCCC1C(C)CC(C)C | c1cnsc1 | 197.263 | 53.4444 | 1.60027 | 4 | 2 | 24 | 58 |
CN1CC=CCN2SC(NC2=O)=N1 | CN1CC=CCN2SC(=N1)NC2=O | false | CC1CCCCC2CC(C1)CC2C | O=C1NC2=NNCC=CCN1S2 | 198.251 | 52.0337 | 0.4324 | 4 | 1 | 23 | 47.94 |
CC1CS(=O)(=O)N2C=NC=C2N1C | CC1CS(=O)(=O)n2cncc2N1C | false | CC1CC(C)(C)C2CCCC2C1C | O=S1(=O)CCNc2cncn21 | 201.251 | 49.2768 | -0.1007 | 5 | 0 | 24 | 55.2 |
CON1CC=COC(=CN)S1(=O)=O | CON1CC=COC(=CN)S1(=O)=O | true | CCC1CCCCC(CC)C1(C)C | C=C1OC=CCNS1(=O)=O | 206.223 | 45.1302 | -0.5189 | 5 | 1 | 23 | 81.86 |
CC(=CC1=C(SC(N)=N1)C#N)C#C | C#CC(C)=Cc1nc(N)sc1C#N | false | CCC(C)CC1CC(C)CC1CC | c1cscn1 | 189.243 | 53.7254 | 1.63348 | 4 | 1 | 20 | 62.7 |
CC(=O)C1CNC(=O)C1NC(N)=S | CC(=O)C1CNC(=O)C1NC(N)=S | true | CC(C)CC1C(C)CCC1C(C)C | O=C1CCCN1 | 201.251 | 50.8898 | -1.4768 | 3 | 3 | 24 | 84.22 |
CCCC1(CCS1(=O)=O)C(O)CO | CCCC1(C(O)CO)CCS1(=O)=O | false | CCCC1(C(C)CC)CCC1(C)C | O=S1(=O)CCC1 | 208.279 | 49.1354 | -0.303 | 4 | 2 | 29 | 74.6 |
CC1(O)C2OC1(C)C1=CSC(O)=C21 | CC12OC(c3c1csc3O)C2(C)O | false | CC1CCC2C1C1CC2(C)C1(C)C | c1scc2c1C1CC2O1 | 198.243 | 47.7856 | 1.5048 | 4 | 2 | 23 | 49.69 |
NN=C1N(OC=C)SC=C1N1CC1 | C=COn1scc(N2CC2)c1=NN | false | CCCC1CCC(C2CC2)C1CC | N=c1[nH]scc1N1CC1 | 198.251 | 51.0494 | -0.2839 | 6 | 1 | 23 | 55.55 |
CN1CC=C(OC2=CSN=N2)C=N1 | CN1CC=C(Oc2csnn2)C=N1 | false | CC1CCC(CC2CCCC2)CC1 | C1=NNCC=C1Oc1csnn1 | 196.235 | 49.742 | 0.732 | 6 | 0 | 21 | 50.61 |
CC1OC1CC1=NSC(=C1)C(C)=C | C=C(C)c1cc(CC2OC2C)ns1 | false | CC(C)C1CCC(CC2CC2C)C1 | c1cc(CC2CO2)ns1 | 195.287 | 54.861 | 2.506 | 3 | 0 | 26 | 25.42 |
C=C(N1CCN=C1)N1C=NSC1=O | C=C(N1C=NCC1)n1cnsc1=O | false | CC1CCCC1C(C)C1CCCC1 | C=C(N1C=NCC1)n1cnsc1=O | 196.235 | 51.769 | 0.0769 | 6 | 0 | 21 | 50.49 |
NN1C=CC(Cl)=C1C1OCC2CC12 | Nn1ccc(Cl)c1C1OCC2CC21 | false | CC1CCC(C)C1C1CCC2CC21 | c1c[nH]c(C2OCC3CC32)c1 | 198.653 | 49.8824 | 1.5627 | 3 | 1 | 24 | 40.18 |
CC(O)(C#N)C1=CN2SC=CC2=N1 | CC(O)(C#N)c1cn2sccc2n1 | false | CCC(C)(C)C1CC2CCCC2C1 | c1cn2sccc2n1 | 193.231 | 48.2528 | 1.12688 | 5 | 1 | 20 | 61.32 |
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