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#CC12CC1C1=CSN=C1C2O | CC#CC12CC1c1csnc1C2O | false | CCCC12CC1C1CCCC1C2C | c1snc2c1C1CC1C2 | 191.255 | 50.3148 | 1.6871 | 3 | 1 | 22 | 33.12 |
CCC=NN=CCNC1=NC=CS1 | CCC=NN=CCNc1nccs1 | false | CCCCCCCCC1CCCC1 | c1cscn1 | 196.279 | 57.8787 | 2.0216 | 5 | 1 | 25 | 49.64 |
CC1=CN=C(N1O)C1=CC(N)=CS1 | Cc1cnc(-c2cc(N)cs2)n1O | false | CC1CCC(C2CCC(C)C2C)C1 | c1csc(-c2ncc[nH]2)c1 | 195.247 | 51.8739 | 1.73952 | 5 | 2 | 22 | 64.07 |
NN1CC2OC=CC=CC2S1(=O)=O | NN1CC2OC=CC=CC2S1(=O)=O | true | CC1CC2CCCCCC2C1(C)C | O=S1(=O)NCC2OC=CC=CC21 | 202.235 | 46.7542 | -0.6572 | 4 | 1 | 23 | 72.63 |
O=CC1CCNC(=S)NC2CNC12 | O=CC1CCNC(=S)NC2CNC12 | true | CCC1CCCC(C)CC2CCC12 | S=C1NCCCC2NCC2N1 | 199.279 | 53.4861 | -0.9903 | 3 | 3 | 26 | 53.16 |
CC1C2(C)N(NC=C2C#N)S1(=O)=O | CC1C2(C)C(C#N)=CNN2S1(=O)=O | false | CCC1CCC2C(C)(C)C(C)C12C | O=S1(=O)CC2C=CNN21 | 199.235 | 45.4575 | -0.29532 | 4 | 1 | 22 | 73.2 |
CC=C(C=O)S(=O)(=O)CC1CC1C | CC=C(C=O)S(=O)(=O)CC1CC1C | true | CCC(CC)C(C)(C)CC1CC1C | C1CC1 | 202.275 | 50.8788 | 1.1599 | 3 | 0 | 27 | 51.21 |
CN(C=NO)C1=C(NSC1=N)C#C | C#Cc1[nH]sc(=N)c1N(C)C=NO | false | CCCC(C)C1C(C)CCC1CC | N=c1cc[nH]s1 | 196.235 | 51.1409 | 0.39067 | 4 | 3 | 21 | 75.47 |
C=NN=CC(C#C)S(=O)(=O)NC=N | C#CC(C=NN=C)S(=O)(=O)NC=N | false | CCCCC(CC)C(C)(C)CCC | 200.223 | 51.5012 | -0.79893 | 5 | 2 | 21 | 94.74 | |
CN=C1NC=C2SC=C(C3CO3)N12 | CN=c1[nH]cc2scc(C3CO3)n12 | false | CCC1CCC2CCC(C3CC3)C12 | N=c1[nH]cc2scc(C3CO3)n12 | 195.247 | 49.8047 | 0.9307 | 4 | 1 | 22 | 45.09 |
NC1CCC1C1CC1OS(N)(=O)=O | NC1CCC1C1CC1OS(N)(=O)=O | true | CC1CCC1C1CC1CC(C)(C)C | C1CC(C2CC2)C1 | 206.267 | 46.7866 | -0.6677 | 4 | 2 | 27 | 95.41 |
NC1=NSC=C1C1C2OC2CC1=C | C=C1CC2OC2C1c1csnc1N | false | CC1CCCC1C1C(C)CC2CC21 | C=C1CC2OC2C1c1cnsc1 | 194.259 | 51.6854 | 1.5362 | 4 | 1 | 23 | 51.44 |
COS(=O)(=O)C1=CSC=C1C(N)=N | COS(=O)(=O)c1cscc1C(=N)N | false | CCC(C)(C)C1CCCC1C(C)C | c1ccsc1 | 220.275 | 49.5299 | 0.36727 | 5 | 2 | 21 | 93.24 |
CCS(=O)(=O)C1(CC(=O)C=O)CN1 | CCS(=O)(=O)C1(CC(=O)C=O)CN1 | true | CCC(C)CC1(C(C)(C)CC)CC1 | C1CN1 | 205.235 | 45.8825 | -1.1213 | 5 | 1 | 24 | 90.22 |
NCC(CC#C)C(=C)S(=O)(=O)NO | C#CCC(CN)C(=C)S(=O)(=O)NO | false | CCCC(CC)C(C)C(C)(C)CC | 204.251 | 48.9764 | -0.5931 | 4 | 3 | 25 | 92.42 | |
C1C2NC2C2CC1C1=C(N2)C=CS1 | c1cc2c(s1)C1CC(N2)C2NC2C1 | false | C1CC2CC3CC(CC4CC34)C2C1 | c1cc2c(s1)C1CC(N2)C2NC2C1 | 192.287 | 54.4164 | 1.76 | 3 | 2 | 25 | 33.97 |
CC1=CC(=C)C2CN2CS(=O)(=O)N1 | C=C1C=C(C)NS(=O)(=O)CN2CC12 | false | CC1CC(C)C2CC2CC(C)(C)C1 | C=C1C=CNS(=O)(=O)CN2CC12 | 200.263 | 50.3135 | 0.0211 | 3 | 1 | 25 | 49.18 |
C#CC12CC1COC2C1=CSC=C1 | C#CC12CC1COC2c1ccsc1 | false | CCC12CC1CCC2C1CCCC1 | c1cc(C2OCC3CC32)cs1 | 190.267 | 52.385 | 2.4589 | 2 | 0 | 23 | 9.23 |
CCN1SC(=CC1=N)C(CO)C#C | C#CC(CO)c1cc(=N)n(CC)s1 | false | CCC1CC(C(CC)CC)CC1C | N=c1ccs[nH]1 | 196.275 | 52.4975 | 0.75807 | 4 | 2 | 25 | 49.01 |
CC1CC(N)C1C1=C(Cl)C=C(C)N1 | Cc1cc(Cl)c(C2C(C)CC2N)[nH]1 | false | CC1CC(C)C(C2C(C)CC2C)C1 | c1c[nH]c(C2CCC2)c1 | 198.697 | 55.0371 | 2.42722 | 1 | 2 | 28 | 41.81 |
N=C1NC2(CC1C=CS2(=O)=O)C=O | N=C1NC2(C=O)CC1C=CS2(=O)=O | false | CCC12CC(C)C(CCC1(C)C)C2 | N=C1NC2CC1C=CS2(=O)=O | 200.219 | 45.8242 | -0.58953 | 4 | 2 | 21 | 87.09 |
CC1CC(CS(=O)(=O)ON=CN)N1 | CC1CC(CS(=O)(=O)ON=CN)N1 | true | CCCCC(C)(C)CC1CC(C)C1 | C1CNC1 | 207.255 | 48.5539 | -1.0148 | 5 | 2 | 26 | 93.78 |
CS(=O)(=O)C=CN1CC1C=CC#N | CS(=O)(=O)C=CN1CC1C=CC#N | true | CCCCC1CC1CCC(C)(C)C | C1CN1 | 198.247 | 49.2308 | 0.26618 | 4 | 0 | 23 | 60.94 |
CC1OCC2CN2C2=NSC(O)=C12 | CC1OCC2CN2c2nsc(O)c21 | false | CC1CCC2CC2C2CCC(C)C12 | c1snc2c1COCC1CN21 | 198.247 | 49.2798 | 1.1285 | 5 | 1 | 23 | 45.36 |
CN1CCOCC(NS1(=O)=O)C#C | C#CC1COCCN(C)S(=O)(=O)N1 | false | CCC1CCCCC(C)C(C)(C)C1 | O=S1(=O)NCCOCCN1 | 204.251 | 48.1255 | -1.2154 | 3 | 1 | 25 | 58.64 |
CCN(OCC(N)C1CC1)C(N)=S | CCN(OCC(N)C1CC1)C(N)=S | true | CCC(CCC(C)C1CC1)C(C)C | C1CC1 | 203.311 | 55.8168 | 0.2208 | 3 | 2 | 30 | 64.51 |
CC1=C(N=C(NCC=O)S1)C1CN1 | Cc1sc(NCC=O)nc1C1CN1 | false | CCCCC1CC(C)C(C2CC2)C1 | c1nc(C2CN2)cs1 | 197.263 | 52.1484 | 0.70662 | 5 | 2 | 24 | 63.93 |
CC1(C)CS(=O)(=O)CCNCCN1 | CC1(C)CS(=O)(=O)CCNCCN1 | true | CC1(C)CCCCCCC(C)(C)C1 | O=S1(=O)CCNCCNCC1 | 206.311 | 53.6052 | -0.6274 | 4 | 2 | 31 | 58.2 |
CN=C1N=CC(=C)C2=C1NSC2=N | C=C1C=NC(=NC)c2[nH]sc(=N)c21 | false | CCC1CCC(C)C2C(C)CCC12 | C=C1C=NC(=N)c2[nH]sc(=N)c21 | 192.247 | 54.5114 | 1.02967 | 3 | 2 | 21 | 64.36 |
CCC=C(C)C(N)CN(C)C(N)=S | CCC=C(C)C(N)CN(C)C(N)=S | true | CCCC(C)C(C)CC(C)C(C)C | 201.339 | 61.4388 | 0.8454 | 2 | 2 | 32 | 55.28 | |
CC=C1OCC23CNC(=S)N2C13C | CC=C1OCC23CNC(=S)N2C13C | true | CCC1CCC23CCC(C)C2C13C | C=C1OCC23CNC(=S)N2C13 | 196.275 | 53.2847 | 0.6216 | 2 | 1 | 25 | 24.27 |
CC1CC2=C(CC=NN1)C(N)=CS2 | CC1Cc2scc(N)c2CC=NN1 | false | CC1CCCCC2C(C)CCC2C1 | C1=NNCCc2sccc2C1 | 195.291 | 57.2291 | 1.3928 | 4 | 2 | 26 | 50.41 |
OC1C=CC(O)C2=C(Cl)C=CC=C12 | OC1C=CC(O)c2c(Cl)cccc21 | false | CC1CCC(C)C2C(C)CCCC12 | C1=CCc2ccccc2C1 | 196.633 | 50.5116 | 1.9766 | 2 | 2 | 22 | 40.46 |
NC(=S)NOC1(CC1)C1COC1=O | NC(=S)NOC1(C2COC2=O)CC1 | false | CC(C)CCC1(C2CCC2C)CC1 | O=C1OCC1C1CC1 | 202.235 | 47.4201 | -0.5432 | 4 | 2 | 23 | 73.58 |
N=C1NC=CS(=O)(=O)CNCC#C1 | N=C1C#CCNCS(=O)(=O)C=CN1 | false | CC1CCCCCC(C)(C)CCC1 | N=C1C#CCNCS(=O)(=O)C=CN1 | 199.235 | 49.5679 | -0.99663 | 4 | 3 | 22 | 82.05 |
CC1CC=CNC(=N)NC(=S)NO1 | CC1CC=CNC(=N)NC(=S)NO1 | true | CC1CCCCC(C)CC(C)CC1 | N=C1NC=CCCONC(=S)N1 | 200.267 | 54.0358 | 0.21237 | 3 | 4 | 25 | 69.17 |
OC12CC(C=C1)C=CC2S(O)(=O)=O | O=S(=O)(O)C1C=CC2C=CC1(O)C2 | false | CC(C)(C)C1CCC2CCC1(C)C2 | C1=CC2C=CC(C1)C2 | 202.231 | 46.6734 | 0.1198 | 3 | 2 | 23 | 74.6 |
COC1=C(O)C(N)=C(S1)C=CC=O | COc1sc(C=CC=O)c(N)c1O | false | CCCCC1CC(CC)C(C)C1C | c1ccsc1 | 199.231 | 52.0462 | 1.2566 | 5 | 2 | 22 | 72.55 |
CC1CC1C(CC=C)NC(=S)NN | C=CCC(NC(=S)NN)C1CC1C | false | CCCC(CC(C)CC)C1CC1C | C1CC1 | 199.323 | 58.9298 | 0.9249 | 2 | 3 | 30 | 50.08 |
C=CC1=CC2=NNCCC(=O)N2S1 | C=CC1=CC2=NNCCC(=O)N2S1 | true | CCC1CC2CCCCC(C)C2C1 | O=C1CCNN=C2C=CSN12 | 195.247 | 52.7717 | 0.8535 | 4 | 1 | 22 | 44.7 |
ON1C=NC2=C1N=CC(Cl)=C2C#N | N#Cc1c(Cl)cnc2c1ncn2O | false | CCC1C(C)CCC2C(C)CCC12 | c1cnc2[nH]cnc2c1 | 194.581 | 44.4375 | 1.19368 | 5 | 1 | 16 | 74.73 |
CC1=C(C)N(C=N)S(=O)(=O)CCO1 | CC1=C(C)N(C=N)S(=O)(=O)CCO1 | true | CCC1C(C)C(C)CCCC1(C)C | O=S1(=O)CCOC=CN1 | 204.251 | 48.7355 | 0.50687 | 4 | 1 | 25 | 70.46 |
O=S1(=O)C#CCCC=NNC11CC1 | O=S1(=O)C#CCCC=NNC12CC2 | false | CC1(C)CCCCCCCC12CC2 | O=S1(=O)C#CCCC=NNC12CC2 | 198.247 | 49.5225 | 0.2214 | 4 | 1 | 23 | 58.53 |
O=CN1CC(CC#N)NNS1(=O)=O | N#CCC1CN(C=O)S(=O)(=O)NN1 | false | CCCC1CCC(C)(C)C(CC)C1 | O=S1(=O)NCCNN1 | 204.211 | 41.9792 | -1.92032 | 5 | 2 | 21 | 102.3 |
NCC#CC1CCCN1C(=S)NO | NCC#CC1CCCN1C(=S)NO | true | CCCCC1CCCC1C(C)CC | C1CCNC1 | 199.279 | 54.0786 | -0.3234 | 3 | 3 | 26 | 61.52 |
CS(=O)(=O)NNC1CC1C=CCN | CS(=O)(=O)NNC1CC1C=CCN | true | CCCCC1CC1CCC(C)(C)C | C1CC1 | 205.283 | 51.2046 | -1.0564 | 4 | 3 | 28 | 84.22 |
O=S1(=O)COC2CC1N=CNN=C2 | O=S1(=O)COC2C=NNC=NC1C2 | false | CC1(C)CCC2CCCCCC1C2 | O=S1(=O)COC2C=NNC=NC1C2 | 203.223 | 47.1845 | -0.909 | 6 | 1 | 22 | 80.12 |
OC(=O)CC(=CC#N)C1=CSN=N1 | N#CC=C(CC(=O)O)c1csnn1 | false | CCCC(CC(C)C)C1CCCC1 | c1csnn1 | 195.203 | 45.7518 | 0.91978 | 5 | 1 | 18 | 86.87 |
COCOC1C2NC(=S)N(C)C12C | COCOC1C2NC(=S)N(C)C21C | false | CCCCC1C2CC(C)C(C)C12C | S=C1NC2CC2N1 | 202.279 | 52.4387 | -0.0637 | 3 | 1 | 27 | 33.73 |
C=C1C2C=CC11NC(=S)NCC1=C2 | C=C1C2C=CC13NC(=S)NCC3=C2 | false | CC1CCC2CC3CCC2(C1)C3C | C=C1C2C=CC13NC(=S)NCC3=C2 | 190.271 | 56.3204 | 0.8851 | 1 | 2 | 23 | 24.06 |
CC1=CC=C(C1)C1=CC=CC=C1Cl | CC1=CC=C(c2ccccc2Cl)C1 | false | CC1CCC(C2CCCCC2C)C1 | C1=CCC(c2ccccc2)=C1 | 190.673 | 57.803 | 4.0734 | 0 | 0 | 24 | 0 |
CC#CS(=O)(=O)ON(C)C(=N)CO | CC#CS(=O)(=O)ON(C)C(=N)CO | true | CCCC(C)(C)CC(C)C(C)CC | 206.223 | 46.0303 | -0.87003 | 5 | 2 | 23 | 90.69 | |
CCNN1C=C2C(C)=CSC2=C1O | CCNn1cc2c(C)csc2c1O | false | CCCC1CC2C(C)CCC2C1C | c1cc2c[nH]cc2s1 | 196.275 | 56.1185 | 2.28022 | 4 | 2 | 25 | 37.19 |
CON=C1NC(CC(N)C#C)=NS1 | C#CC(N)Cc1nsc(=NOC)[nH]1 | false | CCCC1CCC(CC(C)CC)C1 | N=c1[nH]cns1 | 198.251 | 49.5491 | -0.5637 | 5 | 2 | 23 | 76.29 |
CC(=C)NS(=O)(=O)C(C=O)C(C)=C | C=C(C)NS(=O)(=O)C(C=O)C(=C)C | false | CCC(C(C)C)C(C)(C)CC(C)C | 203.263 | 51.5355 | 0.583 | 3 | 1 | 26 | 63.24 | |
OC1C=COC1=CC1=CSC=C1O | Oc1cscc1C=C1OC=CC1O | false | CC1CCCC1CC1CCCC1C | C1=COC(=Cc2ccsc2)C1 | 196.227 | 50.1926 | 1.6994 | 4 | 2 | 21 | 49.69 |
CCC(=C)CC(C)OC1=CC=CS1 | C=C(CC)CC(C)Oc1cccs1 | false | CCC(C)CC(C)CC1CCCC1 | c1ccsc1 | 196.315 | 58.457 | 3.8717 | 2 | 0 | 29 | 9.23 |
CC=CC1C(C#CC)C1S(O)(=O)=O | CC#CC1C(C=CC)C1S(=O)(=O)O | false | CCCC1C(CCC)C1C(C)(C)C | C1CC1 | 200.259 | 50.5806 | 1.0882 | 2 | 1 | 25 | 54.37 |
CC=CC1(COC1=O)NS(N)(=O)=O | CC=CC1(NS(N)(=O)=O)COC1=O | false | CCCC1(CC(C)(C)C)CCC1C | O=C1CCO1 | 206.223 | 44.7469 | -1.3488 | 4 | 2 | 23 | 98.49 |
CC=NN1CCCN(O)S(=O)(=O)C1 | CC=NN1CCCN(O)S(=O)(=O)C1 | true | CCCC1CCCC(C)C(C)(C)C1 | O=S1(=O)CNCCCN1 | 207.255 | 47.7683 | -0.3237 | 5 | 1 | 26 | 73.21 |
NCC1=COCCC2=NC(C1)=NS2 | NCC1=COCCc2nc(ns2)C1 | false | CCC1CCCCC2CCC(C1)C2 | C1=COCCc2nc(ns2)C1 | 197.263 | 50.4064 | 0.4959 | 5 | 1 | 24 | 61.03 |
O=CN1C=CS(=O)(=O)C2ON=CC12 | O=CN1C=CS(=O)(=O)C2ON=CC21 | false | CCC1CCC(C)(C)C2CCCC12 | O=S1(=O)C=CNC2C=NOC21 | 202.191 | 43.1158 | -0.9449 | 5 | 0 | 19 | 76.04 |
CC(N)CC1=C(NC(=O)S1)N1CC1 | CC(N)Cc1sc(=O)[nH]c1N1CC1 | false | CC(C)CC1CC(C)CC1C1CC1 | O=c1[nH]c(N2CC2)cs1 | 199.279 | 54.5061 | 0.1461 | 4 | 2 | 26 | 61.89 |
CCN1C(C)C2=C(CC=C2)NC1=S | CCN1C(=S)NC2=C(C=CC2)C1C | false | CCC1C(C)CC2CCCC2C1C | S=C1NCC2=C(CC=C2)N1 | 194.303 | 58.3587 | 1.7989 | 1 | 1 | 27 | 15.27 |
ClC1=CN2C(=CC3=C2N=NO3)C=C1 | Clc1ccc2cc3onnc3n2c1 | false | CC1CCC2CC3CCCC3C2C1 | c1ccn2c(c1)cc1onnc12 | 193.593 | 47.769 | 2.1289 | 4 | 0 | 17 | 43.33 |
CNCC(C)C1=CSC2=C1C=CO2 | CNCC(C)c1csc2occc12 | false | CCCC(C)C1CCC2CCCC21 | c1cc2ccsc2o1 | 195.287 | 56.4327 | 2.8172 | 3 | 1 | 26 | 25.17 |
C=C1C=NC(=N)N(OS1(=O)=O)C=O | C=C1C=NC(=N)N(C=O)OS1(=O)=O | false | CCC1CC(C)(C)C(C)CCC1C | C=C1C=NC(=N)NOS1(=O)=O | 203.179 | 43.2665 | -0.76093 | 5 | 1 | 18 | 99.89 |
N=C1NN2CC2C(=C1)C1=CSN=C1 | N=C1C=C(c2cnsc2)C2CN2N1 | false | CC1CC2CC2C(C2CCCC2)C1 | N=C1C=C(c2cnsc2)C2CN2N1 | 192.247 | 51.4474 | 0.70617 | 4 | 2 | 21 | 51.78 |
CC12CC1NC1=NC=C(Cl)C=C1C2 | CC12Cc3cc(Cl)cnc3NC1C2 | false | CC1CCC2CC3CC3(C)CC2C1 | c1cnc2c(c1)CC1CC1N2 | 194.665 | 53.0857 | 2.4816 | 2 | 1 | 24 | 24.92 |
CNCCC1=NC2=C(N1)C(Cl)=CO2 | CNCCc1nc2occ(Cl)c2[nH]1 | false | CCCCC1CC2CCC(C)C2C1 | c1nc2occc2[nH]1 | 199.641 | 51.0004 | 1.5712 | 3 | 2 | 23 | 53.85 |
NCCOC(=C)CC1=NSC(O)=C1 | C=C(Cc1cc(O)sn1)OCCN | false | CCCCC(C)CC1CCC(C)C1 | c1cnsc1 | 200.263 | 51.6292 | 0.8802 | 5 | 2 | 25 | 68.37 |
CC1CN=C2N(C)NN=C2S1(=O)=O | CC1CN=C2C(=NNN2C)S1(=O)=O | false | CC1CCC2C1CCC(C)C2(C)C | O=S1(=O)CCN=C2NNN=C21 | 202.239 | 49.0175 | -1.0347 | 6 | 1 | 23 | 74.13 |
CCC(=C)N1SC=C(N2CC2)C1=O | C=C(CC)n1scc(N2CC2)c1=O | false | CCC(C)C1CCC(C2CC2)C1C | O=c1[nH]scc1N1CC1 | 196.275 | 56.413 | 1.6105 | 4 | 0 | 25 | 25.01 |
NCC1=C(O)N2C(=N)NCC2=C1Cl | N=C1NCc2c(Cl)c(CN)c(O)n21 | false | CCC1C(C)C2CCC(C)C2C1C | N=C1NCc2cccn21 | 200.629 | 48.9626 | 0.19187 | 4 | 4 | 22 | 87.06 |
CC#CC1=CC(=CNC(=S)N1)C#C | C#CC1=CNC(=S)NC(C#CC)=C1 | false | CCCC1CC(C)CCC(CC)C1 | S=C1NC=CC=CN1 | 188.255 | 57.3184 | 0.8884 | 1 | 2 | 21 | 24.06 |
O=C1CCC#CS(=O)(=O)CCOC1 | O=C1CCC#CS(=O)(=O)CCOC1 | true | CC1CCCCC(C)(C)CCCC1 | O=C1CCC#CS(=O)(=O)CCOC1 | 202.231 | 46.6228 | -0.2584 | 4 | 0 | 23 | 60.44 |
CC1(OC2=NSC=C2C1CO)C#C | C#CC1(C)Oc2nscc2C1CO | false | CCC1C2CCCC2CC1(C)CC | c1snc2c1CCO2 | 195.243 | 49.8068 | 1.0033 | 4 | 1 | 22 | 42.35 |
CCC1C2NS(=O)(=O)C1N1C(C)C21 | CCC1C2NS(=O)(=O)C1N1C(C)C21 | true | CCC1C2CC(C)(C)C1C1C(C)C21 | O=S1(=O)NC2CC1N1CC21 | 202.279 | 48.5015 | -0.2734 | 3 | 1 | 27 | 49.18 |
C1OC=COC2=NC(OC=C1)=CS2 | C1=COc2csc(n2)OC=COC1 | false | C1CCCCC2CCC(CCC1)C2 | C1=COc2csc(n2)OC=COC1 | 197.215 | 47.602 | 1.9158 | 5 | 0 | 20 | 40.58 |
CN1NC(=S)NOCC2CC12CO | CN1NC(=S)NOCC2CC21CO | false | CCC12CC1CCCC(C)CC2C | S=C1NNC2CC2CON1 | 203.267 | 50.5082 | -1.0065 | 4 | 3 | 26 | 56.76 |
CC1C=CCNC1C1=CC(Cl)=CO1 | CC1C=CCNC1c1cc(Cl)co1 | false | CC1CCC(C2CCCCC2C)C1 | C1=CCC(c2ccco2)NC1 | 197.665 | 52.7657 | 2.7696 | 2 | 1 | 25 | 25.17 |
CC1C=CC(=NO)N=C2SC=CN12 | CC1C=CC(=NO)N=C2SC=CN21 | false | CCC1CCC(C)C2CCCC2C1 | N=C1C=CCN2C=CSC2=N1 | 195.247 | 53.8285 | 1.6084 | 4 | 1 | 22 | 48.19 |
COC=C1C(C)=CC2(CC2)S1(=O)=O | COC=C1C(C)=CC2(CC2)S1(=O)=O | true | CCCC1C(C)CC2(CC2)C1(C)C | C=C1C=CC2(CC2)S1(=O)=O | 200.259 | 49.7338 | 1.3815 | 3 | 0 | 25 | 43.37 |
CC(CC=C)CN1C=C(N)SC1=N | C=CCC(C)Cn1cc(N)sc1=N | false | CCCC(C)CC1CC(C)CC1C | N=c1[nH]ccs1 | 197.307 | 56.5541 | 1.82347 | 4 | 2 | 28 | 54.8 |
C=CC1=CCNNC(=S)N2CC2C1 | C=CC1=CCNNC(=S)N2CC2C1 | true | CCC1CCCCC(C)C2CC2C1 | S=C1NNCC=CCC2CN12 | 195.291 | 57.1274 | 0.5658 | 2 | 2 | 26 | 27.07 |
C=C(C#CC1=CNC(=O)S1)C1CN1 | C=C(C#Cc1c[nH]c(=O)s1)C1CN1 | false | CC1CCC(CCC(C)C2CC2)C1 | C=C(C#Cc1c[nH]c(=O)s1)C1CN1 | 192.243 | 52.7484 | 0.3159 | 3 | 2 | 21 | 54.8 |
CN=C1NC2COC1C1=C2SN=C1 | CN=C1NC2COC1c1cnsc12 | false | CCC1CC2CCC1C1CCCC21 | N=C1NC2COC1c1cnsc12 | 195.247 | 50.0427 | 0.887 | 4 | 1 | 22 | 46.51 |
CC=CC(O)C1OCOCS1(=O)=O | CC=CC(O)C1OCOCS1(=O)=O | true | CCCC(C)C1CCCCC1(C)C | O=S1(=O)COCOC1 | 208.235 | 45.4326 | -0.3739 | 5 | 1 | 25 | 72.83 |
CC1=C2C(NC(=S)N2C=NN)C=C1 | CC1=C2C(C=C1)NC(=S)N2C=NN | false | CCCC1C(C)CC2CCC(C)C21 | S=C1NC2=CC=CC2N1 | 194.263 | 55.8801 | 0.2909 | 3 | 2 | 23 | 53.65 |
O=C1SC2=C(S1)C=C1CCC=C1O2 | O=c1sc2c(s1)OC1=CCCC1=C2 | false | CC1CC2CC3CCCC3CC2C1 | O=c1sc2c(s1)OC1=CCCC1=C2 | 210.279 | 54.388 | 2.6233 | 4 | 0 | 19 | 26.3 |
CC(O)C(=C)CN1SC(=O)NC1=N | C=C(Cn1sc(=O)[nH]c1=N)C(C)O | false | CC1CC(C)C(CC(C)C(C)C)C1 | N=c1[nH]sc(=O)[nH]1 | 201.251 | 49.6052 | -0.34563 | 5 | 3 | 24 | 81.87 |
CC1C2OC3=C(O)SC(=NO)N3C12 | CC1C2Oc3c(O)sc(=NO)n3C12 | false | CCC1CC(C)C2CC3C(C)C3C12 | N=c1scc2n1C1CC1O2 | 200.219 | 43.9403 | 0.4969 | 6 | 2 | 21 | 66.98 |
NC1CC1(C1CC1CO)S(O)(=O)=O | NC1CC1(C1CC1CO)S(=O)(=O)O | false | CCC1CC1C1(C(C)(C)C)CC1C | C1CC1C1CC1 | 207.251 | 45.5548 | -1.0276 | 4 | 3 | 26 | 100.62 |
NC1=CN2CC=NNC(=O)C2=C1Cl | Nc1cn2c(c1Cl)C(=O)NN=CC2 | false | CC1CC2CCCCC(C)C2C1C | O=C1NN=CCn2cccc21 | 198.613 | 49.8126 | 0.4529 | 4 | 2 | 20 | 72.41 |
C=C1CC2=C(C=NNC1=O)N=CS2 | C=C1Cc2scnc2C=NNC1=O | false | CC1CCCC2CCCC2CC1C | C=C1Cc2scnc2C=NNC1=O | 193.231 | 50.6947 | 0.7055 | 4 | 1 | 20 | 54.35 |
NN1C(CCN(O)C1=S)C1CCN1 | NN1C(=S)N(O)CCC1C1CCN1 | false | CC1CCC(C2CCC2)C(C)C1C | S=C1NCCC(C2CCN2)N1 | 202.283 | 51.9296 | -0.7276 | 4 | 3 | 27 | 64.76 |
CC1=C(COCCC=C)OC=C1Cl | C=CCCOCc1occ(Cl)c1C | false | CCCCCCC1CCC(C)C1C | c1ccoc1 | 200.665 | 52.925 | 3.33412 | 2 | 0 | 26 | 22.37 |
CC(N)C1=C(N)C2=C(N1)SC=C2N | CC(N)c1[nH]c2scc(N)c2c1N | false | CC(C)C1CC2CCC(C)C2C1C | c1cc2ccsc2[nH]1 | 196.279 | 57.6029 | 1.4135 | 4 | 4 | 25 | 93.85 |
CN(C12CC1NN=CC2)S(N)(=O)=O | CN(C12CC=NNC1C2)S(N)(=O)=O | false | CC(C(C)(C)C)C12CCCCC1C2 | C1=NNC2CC2C1 | 204.255 | 48.2509 | -1.3881 | 4 | 2 | 25 | 87.79 |
CC(N(C(C)=N)C(N)=S)C(C)(C)C | CC(=N)N(C(N)=S)C(C)C(C)(C)C | false | CC(C)C(C(C)C)C(C)C(C)(C)C | 201.339 | 60.9421 | 1.96377 | 2 | 2 | 32 | 53.11 |
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