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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1C2CC(NC12)C1=CC(Cl)=CS1 | CC1C2CC(c3cc(Cl)cs3)NC12 | false | CC1CCC(C2CC3C(C)C3C2)C1 | c1csc(C2CC3CC3N2)c1 | 213.733 | 56.2647 | 3.0704 | 2 | 1 | 25 | 12.03 |
CC1(C)CN2C(=S)NNCC12C#N | CC1(C)CN2C(=S)NNCC21C#N | false | CCC12CCCC(C)C1CC2(C)C | S=C1NNCC2CCN12 | 196.279 | 52.5674 | -0.01672 | 3 | 2 | 25 | 51.09 |
O=S(=O)(OC1=NON=C1)C=CC#C | C#CC=CS(=O)(=O)Oc1cnon1 | false | CCCCC(C)(C)CC1CCCC1 | c1cnon1 | 200.175 | 41.8188 | -0.0749 | 6 | 0 | 17 | 82.29 |
CCC1=C(C=NN1C)S(=O)(=O)CC | CCc1c(S(=O)(=O)CC)cnn1C | false | CCC1C(C)CCC1C(C)(C)CC | c1cn[nH]c1 | 202.279 | 50.3128 | 0.7761 | 4 | 0 | 27 | 51.96 |
CC=CC(OC1=NSC=C1Cl)=NO | CC=CC(=NO)Oc1nscc1Cl | false | CCCC(CC)CC1CCCC1C | c1cnsc1 | 218.665 | 51.7875 | 2.5391 | 5 | 1 | 20 | 54.71 |
NC(=N)C1OC2=C(C1O)C(Cl)=CS2 | N=C(N)C1Oc2scc(Cl)c2C1O | false | CC(C)C1CC2CCC(C)C2C1C | c1cc2c(s1)OCC2 | 218.665 | 50.6189 | 1.13187 | 4 | 3 | 20 | 79.33 |
C=CCOC12CC1S(=O)(=O)C(=O)C2 | C=CCOC12CC(=O)S(=O)(=O)C1C2 | false | CCCCC12CC(C)C(C)(C)C1C2 | O=C1CC2CC2S1(=O)=O | 202.231 | 45.8288 | 0.0452 | 4 | 0 | 23 | 60.44 |
CC(=C)CCC1=NSC(=N1)C(N)=O | C=C(C)CCc1nsc(C(N)=O)n1 | false | CC(C)CCC1CCC(C(C)C)C1 | c1ncsn1 | 197.263 | 51.5619 | 1.1457 | 4 | 1 | 24 | 68.87 |
CCC1NN=CCC(C#N)S1(=O)=O | CCC1NN=CCC(C#N)S1(=O)=O | true | CCC1CCCCC(CC)C1(C)C | O=S1(=O)CCC=NNC1 | 201.251 | 48.6445 | 0.00858 | 5 | 1 | 24 | 82.32 |
NC1=C2NCC2=C(OC2CCC2)S1 | Nc1sc(OC2CCC2)c2c1NC2 | false | CC1CC(CC2CCC2)C2CCC12 | c1sc(OC2CCC2)c2c1NC2 | 196.275 | 54.3251 | 2.1871 | 4 | 2 | 25 | 47.28 |
C=C1CC(CO1)=C1CNS(=O)(=O)N1 | C=C1CC(=C2CNS(=O)(=O)N2)CO1 | false | CC1CCC(C2CCC(C)(C)C2)C1 | C=C1CC(=C2CNS(=O)(=O)N2)CO1 | 202.235 | 46.7932 | -0.3879 | 3 | 2 | 23 | 67.43 |
C1CC1N1CC(C1)NC1=NSC=N1 | c1nc(NC2CN(C3CC3)C2)ns1 | false | C1CCC(CC2CC(C3CC3)C2)C1 | c1nc(NC2CN(C3CC3)C2)ns1 | 196.279 | 51.9147 | 0.7966 | 5 | 1 | 25 | 41.05 |
CN1N2CC2C2CC2(NC1=S)C#C | C#CC12CC1C1CN1N(C)C(=S)N2 | false | CCC12CC(C)C(C)C3CC3C1C2 | S=C1NC2CC2C2CN2N1 | 193.275 | 53.6617 | -0.2026 | 2 | 1 | 24 | 18.28 |
CC(C)=C(C#C)C1=CN=C(CN)S1 | C#CC(=C(C)C)c1cnc(CN)s1 | false | CCC1CCC(C(CC)C(C)C)C1 | c1cscn1 | 192.287 | 57.1064 | 2.0284 | 3 | 1 | 25 | 38.91 |
OCC1(C=O)C2NCC2CS1(=O)=O | O=CC1(CO)C2NCC2CS1(=O)=O | false | CCC1(CC)C2CCC2CC1(C)C | O=S1(=O)CC2CNC2C1 | 205.235 | 44.9483 | -2.0672 | 5 | 2 | 24 | 83.47 |
CN(C)C1=C(NCCCO)SC=N1 | CN(C)c1ncsc1NCCCO | false | CCCCCC1CCCC1C(C)C | c1cscn1 | 201.295 | 56.6335 | 1.0034 | 5 | 2 | 28 | 48.39 |
NC(=N)C1=NSC2=C1CC(=O)CC2 | N=C(N)c1nsc2c1CC(=O)CC2 | false | CC1CCC2CCC(C(C)C)C2C1 | O=C1CCc2sncc2C1 | 195.247 | 50.1621 | 0.48497 | 4 | 2 | 22 | 79.83 |
CNC(=O)S(=O)(=O)C1CC1C1CC1 | CNC(=O)S(=O)(=O)C1CC1C1CC1 | true | CCC(C)C(C)(C)C1CC1C1CC1 | C1CC1C1CC1 | 203.263 | 47.9945 | 0.5391 | 3 | 1 | 26 | 63.24 |
CC1=C2OC3=C(NC2=NO1)C=CS3 | Cc1onc2c1Oc1sccc1N2 | false | CC1CCC2CC3CCCC3CC12 | c1cc2c(s1)Oc1conc1N2 | 194.215 | 48.9157 | 2.89382 | 5 | 1 | 19 | 47.29 |
CCNCCC1=C(Cl)C(O)=C(O)N1 | CCNCCc1[nH]c(O)c(O)c1Cl | false | CCCCCC1CC(C)C(C)C1C | c1cc[nH]c1 | 204.657 | 51.38 | 1.2313 | 3 | 4 | 26 | 68.28 |
NC=C(C(N)=N)C1=C(N=CS1)C#C | C#Cc1ncsc1C(=CN)C(=N)N | false | CCC1CCCC1C(CC)C(C)C | c1cscn1 | 192.247 | 54.1275 | 0.35997 | 4 | 3 | 21 | 88.78 |
OC1C2NC2CCOC2=NSC1=C2 | OC1c2cc(ns2)OCCC2NC21 | false | CC1C2CCC(CCCC3CC31)C2 | c1c2nsc1CC1NC1CCO2 | 198.247 | 47.8975 | 0.2994 | 5 | 2 | 23 | 64.29 |
N=CN1CC2C1CCCOS2(=O)=O | N=CN1CC2C1CCCOS2(=O)=O | true | CCC1CC2C1CCCCC2(C)C | O=S1(=O)OCCCC2NCC21 | 204.251 | 47.1715 | -0.21353 | 4 | 1 | 25 | 70.46 |
CCC1=C(OCCCNC)SC=C1 | CCc1ccsc1OCCCNC | false | CCCCCCC1CCCC1CC | c1ccsc1 | 199.319 | 57.7357 | 2.2988 | 3 | 1 | 30 | 21.26 |
ON1C=CC(Cl)=C1C(=C)C(=O)C#N | C=C(C(=O)C#N)c1c(Cl)ccn1O | false | CCC(C)C(C)C1C(C)CCC1C | c1cc[nH]c1 | 196.593 | 46.2805 | 1.48468 | 4 | 1 | 18 | 66.02 |
CC1C2CC1S(=O)(=O)OC(=C)CC2 | C=C1CCC2CC(C2C)S(=O)(=O)O1 | false | CC1CCC2CC(C2C)C(C)(C)C1 | C=C1CCC2CC(C2)S(=O)(=O)O1 | 202.275 | 49.4378 | 1.6649 | 3 | 0 | 27 | 43.37 |
CCC(CCN)C(=C)N(O)C(N)=S | C=C(C(CC)CCN)N(O)C(N)=S | false | CCCC(CC)C(C)C(C)C(C)C | 203.311 | 57.0033 | 0.8099 | 3 | 3 | 30 | 75.51 | |
CN(C)N1CCCCC(N)S1(=O)=O | CN(C)N1CCCCC(N)S1(=O)=O | true | CC(C)C1CCCCC(C)C1(C)C | O=S1(=O)CCCCCN1 | 207.299 | 51.1392 | -0.4365 | 4 | 1 | 30 | 66.64 |
OC12CC1CC1C2OCCS1(=O)=O | O=S1(=O)CCOC2C1CC1CC12O | false | CC1(C)CCCC2C1CC1CC12C | O=S1(=O)CCOC2C3CC3CC21 | 204.247 | 44.9886 | -0.6767 | 4 | 1 | 25 | 63.6 |
CCC(=O)C1NC(=S)NN=CC=C1 | CCC(=O)C1C=CC=NNC(=S)N1 | false | CCC(C)C1CCCCCC(C)C1 | S=C1NCC=CC=NN1 | 197.263 | 55.5874 | 0.3538 | 3 | 2 | 24 | 53.49 |
CC12CNC3C(C=C1)C2CS3(=O)=O | CC12C=CC3C1CS(=O)(=O)C3NC2 | false | CC1(C)CC2C3CCC2(C)CCC31 | O=S1(=O)CC2C3C=CC2C1NC3 | 199.275 | 49.8045 | 0.1526 | 3 | 1 | 26 | 46.17 |
CCC1CON2C(C1)=NCS2(=O)=O | CCC1CON2C(=NCS2(=O)=O)C1 | false | CCC1CCC2C(CCC2(C)C)C1 | O=S1(=O)CN=C2CCCON21 | 204.251 | 47.4108 | 0.3493 | 4 | 0 | 25 | 58.97 |
CC1=C(ON2C=CC=C2)SC(N)=N1 | Cc1nc(N)sc1On1cccc1 | false | CC1CC(C)C(CC2CCCC2)C1 | c1ccn(Oc2cncs2)c1 | 195.247 | 51.7214 | 1.67732 | 5 | 1 | 22 | 53.07 |
ON=C1C(NC(=S)N1CC=C)C#N | C=CCN1C(=S)NC(C#N)C1=NO | false | CCCC1C(C)CC(CC)C1CC | N=C1CNC(=S)N1 | 196.235 | 51.2592 | 0.04238 | 4 | 2 | 21 | 71.65 |
CCCC(C)NS(=O)(=O)CC(C)C | CCCC(C)NS(=O)(=O)CC(C)C | true | CCCC(C)CC(C)(C)CC(C)C | 207.339 | 56.1305 | 1.7504 | 2 | 1 | 34 | 46.17 | |
NC12CNC3C(C4=CSN=C14)C23O | NC12CNC3C(c4csnc41)C32O | false | CC12CCC3C(C4CCCC41)C32C | c1snc2c1C1C3NCC2C31 | 195.247 | 47.4609 | -0.8892 | 5 | 3 | 22 | 71.17 |
O=CC1CCC2=C1S(=O)(=O)C(=O)N2 | O=CC1CCC2=C1S(=O)(=O)C(=O)N2 | true | CCC1CCC2CC(C)C(C)(C)C12 | O=C1NC2=C(CCC2)S1(=O)=O | 201.203 | 43.2655 | -0.0551 | 4 | 1 | 20 | 80.31 |
CC(C=C)N(O)C(=S)N1CCC1=O | C=CC(C)N(O)C(=S)N1CCC1=O | false | CCC(C)C(C)C(C)C1CCC1C | O=C1CCN1 | 200.263 | 52.2125 | 0.7693 | 3 | 1 | 25 | 43.78 |
CCOS(=O)(=O)C(=O)CC#CC=C | C=CC#CCC(=O)S(=O)(=O)OCC | false | CCCCCC(C)C(C)(C)CCC | 202.231 | 48.1428 | 0.4588 | 4 | 0 | 23 | 60.44 | |
CNC1=CSC(=C1)C1CC(O)C1=O | CNc1csc(C2CC(O)C2=O)c1 | false | CCC1CCC(C2CC(C)C2C)C1 | O=C1CCC1c1cccs1 | 197.259 | 52.2375 | 1.2071 | 4 | 2 | 24 | 49.33 |
CC12CCC(OC1)C1=C2C(=O)NS1 | CC12CCC(OC1)c1s[nH]c(=O)c12 | false | CC1CCC2C3CCC(C)(CC3)C12 | O=c1[nH]sc2c1C1CCC2OC1 | 197.259 | 50.2187 | 1.5592 | 3 | 1 | 24 | 42.09 |
NC1=CC2=C(S1)C(OCC2)C(O)=O | Nc1cc2c(s1)C(C(=O)O)OCC2 | false | CC1CC2CCCC(C(C)C)C2C1 | c1cc2c(s1)COCC2 | 199.231 | 48.7642 | 1.0287 | 4 | 2 | 22 | 72.55 |
CC1CC(N)C11NNS(=O)(=O)C1=C | C=C1C2(NNS1(=O)=O)C(C)CC2N | false | CC1CC(C)C12CCC(C)(C)C2C | C=C1C2(CCC2)NNS1(=O)=O | 203.267 | 48.8186 | -0.9564 | 4 | 3 | 26 | 84.22 |
CC=CC1CNS(=O)(=O)N(C)OC1 | CC=CC1CNS(=O)(=O)N(C)OC1 | true | CCCC1CCC(C)C(C)(C)CC1 | O=S1(=O)NCCCON1 | 206.267 | 48.9415 | -0.1099 | 3 | 1 | 27 | 58.64 |
CC1OCC23CC12NS(=O)(=O)NC3 | CC1OCC23CNS(=O)(=O)NC12C3 | false | CC1CCC23CCC(C)(C)CC12C3 | O=S1(=O)NCC23COCC2(C3)N1 | 204.251 | 45.2532 | -1.0284 | 3 | 2 | 25 | 67.43 |
CC1NN=CC2=C(CCO2)S1(=O)=O | CC1NN=CC2=C(CCO2)S1(=O)=O | true | CC1CCCC2CCCC2C1(C)C | O=S1(=O)CNN=CC2=C1CCO2 | 202.235 | 47.6045 | -0.0319 | 5 | 1 | 23 | 67.76 |
CC(O)(C#N)C#CS(=O)(=O)NN=C | C=NNS(=O)(=O)C#CC(C)(O)C#N | false | CCCC(C)(C)CCC(C)(C)CC | 201.207 | 45.6173 | -1.24312 | 5 | 2 | 20 | 102.55 | |
CC1C2C(OC(C=C)C2C)S1(=O)=O | C=CC1OC2C(C1C)C(C)S2(=O)=O | false | CCC1CC2C(C1C)C(C)C2(C)C | O=S1(=O)CC2CCOC21 | 202.275 | 49.8938 | 0.9665 | 3 | 0 | 27 | 43.37 |
CC1=CC(Cl)=CC2=NC=CC(=N)N12 | Cc1cc(Cl)cc2nccc(=N)n12 | false | CC1CC(C)C2C(C)CCCC2C1 | N=c1ccnc2ccccn12 | 193.637 | 50.7937 | 1.77559 | 3 | 1 | 21 | 41.15 |
NC1C(O)CC2=CC3=CSC=C3C12 | NC1C(O)CC2=Cc3cscc3C21 | false | CC1CC2CC3CCCC3C2C1C | C1=C2CCCC2c2cscc21 | 193.271 | 53.6362 | 1.3206 | 3 | 2 | 24 | 46.25 |
NC1=C(NC=O)C2=C(OC(O)=C2)S1 | Nc1sc2oc(O)cc2c1NC=O | false | CCCC1C(C)CC2CC(C)CC21 | c1cc2ccsc2o1 | 198.203 | 49.8549 | 1.3504 | 5 | 3 | 19 | 88.49 |
CN1CCN(C)C(=S)NCCN=C1 | CN1C=NCCNC(=S)N(C)CC1 | false | CC1CCCCCC(C)C(C)CC1 | S=C1NCCN=CNCCN1 | 200.311 | 59.2197 | -0.2336 | 3 | 1 | 29 | 30.87 |
COC1=C2C=CS(=O)(=O)N2NC1=O | COc1c2n([nH]c1=O)S(=O)(=O)C=C2 | false | CCC1C(C)CC2C1CCC2(C)C | O=c1cc2n([nH]1)S(=O)(=O)C=C2 | 202.191 | 44.9565 | -0.6528 | 5 | 1 | 19 | 81.16 |
CC1COC1C(=CC#C)S(O)(=O)=O | C#CC=C(C1OCC1C)S(=O)(=O)O | false | CCCC(C1CCC1C)C(C)(C)C | C1COC1 | 202.231 | 47.3686 | 0.4262 | 3 | 1 | 23 | 63.6 |
CC1=C2N(CCNNC2=N)C(=O)S1 | Cc1sc(=O)n2c1C(=N)NNCC2 | false | CC1CC(C)C2C(C)CCCCC12 | N=C1NNCCn2c1csc2=O | 198.251 | 51.2831 | -0.34861 | 5 | 3 | 23 | 69.91 |
O=COC1=C2C(=O)NC2=C(S1)C#C | C#Cc1sc(OC=O)c2c1NC2=O | false | CCCC1CC(CC)C2CC(C)C12 | O=C1Nc2cscc21 | 193.183 | 46.8992 | 0.8303 | 4 | 1 | 16 | 55.4 |
OC1C2C3CC3C(C12)C1=CN=CS1 | OC1C2C3CC3C(c3cncs3)C12 | false | CC1C2C3CC3C(C3CCCC3)C12 | c1ncc(C2C3CC3C3CC32)s1 | 193.271 | 49.4388 | 1.4833 | 3 | 1 | 24 | 33.12 |
CC1=C(NC(=N)S1)C(C)(C)C(O)=O | Cc1sc(=N)[nH]c1C(C)(C)C(=O)O | false | CC1CC(C)C(C(C)(C)C(C)C)C1 | N=c1[nH]ccs1 | 200.263 | 49.9232 | 1.22629 | 3 | 3 | 25 | 76.94 |
COCCNCC1=CSC(C)=C1N | COCCNCc1csc(C)c1N | false | CCCCCCC1CCC(C)C1C | c1ccsc1 | 200.307 | 57.0511 | 1.37472 | 4 | 2 | 29 | 47.28 |
CCC1=CC2=CSC(=O)N2C1=NN | CCC1=Cc2csc(=O)n2C1=NN | false | CCC1CC2CCC(C)C2C1CC | N=C1C=Cc2csc(=O)n21 | 195.247 | 53.8674 | 0.8371 | 5 | 1 | 22 | 60.38 |
CC1C(=O)CCN(O)C(=S)NC1=O | CC1C(=O)CCN(O)C(=S)NC1=O | true | CC1CCC(C)C(C)C(C)CC1C | O=C1CCNC(=S)NC(=O)C1 | 202.235 | 48.0212 | -0.3124 | 4 | 2 | 23 | 69.64 |
CNC(=N)OC1=C(Cl)C=C(S1)C#C | C#Cc1cc(Cl)c(OC(=N)NC)s1 | false | CCC(C)CC1CC(CC)CC1C | c1ccsc1 | 214.677 | 54.6784 | 1.91577 | 3 | 2 | 20 | 45.11 |
CC1=CC2=C(S1)N=C(C)NC(=O)N2 | CC1=Nc2sc(C)cc2NC(=O)N1 | false | CC1CC(C)CC2CC(C)CC2C1 | O=C1NC=Nc2sccc2N1 | 195.247 | 53.9794 | 2.24152 | 3 | 2 | 22 | 53.49 |
COC1CC2(C)CC1(N)S(=O)(=O)O2 | COC1CC2(C)CC1(N)S(=O)(=O)O2 | true | CCC1CC2(C)CC(C)(C)C1(C)C2 | O=S1(=O)OC2CCC1C2 | 207.251 | 45.3592 | -0.4311 | 5 | 1 | 26 | 78.62 |
CC1=CC(C#C)=C(N)C2=C1C=CS2 | C#Cc1cc(C)c2ccsc2c1N | false | CCC1CC(C)C2CCCC2C1C | c1ccc2sccc2c1 | 187.267 | 58.9094 | 2.77322 | 2 | 1 | 22 | 26.02 |
CNC1(CN(NS1(=O)=O)C=N)C#C | C#CC1(NC)CN(C=N)NS1(=O)=O | false | CCC1CC(C)(C)C(CC)(CC)C1 | O=S1(=O)CCNN1 | 202.239 | 48.1689 | -1.70763 | 4 | 3 | 23 | 85.29 |
CCC1CC(=O)S(=O)(=O)C(OC)O1 | CCC1CC(=O)S(=O)(=O)C(OC)O1 | true | CCC1CC(C)C(C)(C)C(CC)C1 | O=C1CCOCS1(=O)=O | 208.235 | 44.5048 | 0.0567 | 5 | 0 | 25 | 69.67 |
CC(C#N)N1SN=C(C2CC2)C1=N | CC(C#N)n1snc(C2CC2)c1=N | false | CCC(C)C1CCC(C2CC2)C1C | N=c1[nH]snc1C1CC1 | 194.263 | 48.2577 | 1.38605 | 5 | 1 | 23 | 65.46 |
COC1=CC2(O)CC(=O)C2S1(=O)=O | COC1=CC2(O)CC(=O)C2S1(=O)=O | true | CCC1CC2(C)CC(C)C2C1(C)C | O=C1CC2C=CS(=O)(=O)C12 | 204.203 | 42.3736 | -1.0249 | 5 | 1 | 21 | 80.67 |
CNC(=S)N1CC(O)C2(CN2)C=N1 | CNC(=S)N1CC(O)C2(C=N1)CN2 | false | CCC(C)C1CCC2(CC2)C(C)C1 | C1=NNCCC12CN2 | 200.267 | 53.5962 | -1.505 | 4 | 3 | 25 | 69.8 |
CS(=O)(=O)C1OC11CC2CN2C1=O | CS(=O)(=O)C1OC12CC1CN1C2=O | false | CC1C2CC2CC12CC2C(C)(C)C | O=C1N2CC2CC12CO2 | 203.219 | 42.5658 | -1.2594 | 4 | 0 | 22 | 66.75 |
CCC1=NN=C(S1)C1=COC(C)O1 | CCc1nnc(C2=COC(C)O2)s1 | false | CCC1CCC(C2CCC(C)C2)C1 | C1=C(c2nncs2)OCO1 | 198.247 | 48.896 | 1.7917 | 5 | 0 | 23 | 44.24 |
OCC1C=NNCC2=C1C(Cl)=CS2 | OCC1C=NNCc2scc(Cl)c21 | false | CCC1CCCCC2CCC(C)C12 | C1=NNCc2sccc2C1 | 216.693 | 54.4875 | 1.5664 | 4 | 2 | 22 | 44.62 |
CC1C2CC1(C)N=C2N(N)C(N)=S | CC1C2CC1(C)N=C2N(N)C(N)=S | true | CC(C)C(C)C1CC2(C)CC1C2C | C1=NC2CC1C2 | 198.295 | 55.9228 | 0.2325 | 3 | 2 | 27 | 67.64 |
N=CN1N=CCCCCOS1(=O)=O | N=CN1N=CCCCCOS1(=O)=O | true | CCC1CCCCCCCC1(C)C | O=S1(=O)NN=CCCCCO1 | 205.239 | 47.8375 | 0.32657 | 5 | 1 | 24 | 82.82 |
COC(=C)C1(CC1)C1=NSC(=O)S1 | C=C(OC)C1(c2nsc(=O)s2)CC1 | false | CCC(C)C1(C2CCC(C)C2)CC1 | O=c1snc(C2CC2)s1 | 215.299 | 53.322 | 1.7565 | 5 | 0 | 22 | 39.19 |
NC(CO)=C(C#N)S(=O)(=O)CC=C | C=CCS(=O)(=O)C(C#N)=C(N)CO | false | CCCC(C)(C)C(CC)C(C)CC | 202.235 | 47.896 | -0.72662 | 5 | 2 | 23 | 104.18 | |
COC(C)=NN(CC#C)S(N)(=O)=O | C#CCN(N=C(C)OC)S(N)(=O)=O | false | CCCC(CC(C)CC)C(C)(C)C | 205.239 | 48.7642 | -0.8951 | 4 | 1 | 24 | 84.99 | |
NC1CNC2=C(SN=C2)C1(O)CO | NC1CNc2cnsc2C1(O)CO | false | CCC1(C)C(C)CCC2CCCC21 | c1nsc2c1NCCC2 | 201.251 | 49.5617 | -0.9242 | 6 | 4 | 24 | 91.4 |
COCC=CCC(N)CS(N)(=O)=O | COCC=CCC(N)CS(N)(=O)=O | true | CCCCCCC(C)CC(C)(C)C | 208.283 | 51.5826 | -0.8051 | 4 | 2 | 29 | 95.41 | |
CC1CN(C1CN)C1=NOC=C1Cl | CC1CN(c2nocc2Cl)C1CN | false | CCC1C(C)CC1C1CCCC1C | c1cc(N2CCC2)no1 | 201.657 | 50.8654 | 1.1114 | 4 | 1 | 25 | 55.29 |
NC(=S)NC=C1CC=COC1C=C | C=CC1OC=CCC1=CNC(N)=S | false | CCC1CCCCC1CCC(C)C | C=C1CC=COC1 | 196.275 | 56.8311 | 1.1921 | 2 | 2 | 25 | 47.28 |
O=S1(=O)NC2CNC(C2)C11CCO1 | O=S1(=O)NC2CNC(C2)C12CCO2 | false | CC1(C)CC2CCC(C2)C12CCC2 | O=S1(=O)NC2CNC(C2)C12CCO2 | 204.251 | 45.5512 | -1.2335 | 4 | 2 | 25 | 67.43 |
CN1NC(=S)N(C)C(C)=CC1C#N | CC1=CC(C#N)N(C)NC(=S)N1C | false | CCC1CC(C)C(C)C(C)CC1C | S=C1NC=CCNN1 | 196.279 | 54.4177 | 0.44908 | 3 | 1 | 25 | 42.3 |
CC1CCN(C)C(=S)N(C=N)N1C | CC1CCN(C)C(=S)N(C=N)N1C | true | CCC1C(C)C(C)CCC(C)C1C | S=C1NCCCNN1 | 200.311 | 57.6927 | 0.75117 | 3 | 1 | 29 | 33.57 |
CC(CN)NC1=C(Cl)C=NN1C=O | CC(CN)Nc1c(Cl)cnn1C=O | false | CCC(C)CC1C(C)CCC1CC | c1cn[nH]c1 | 202.645 | 51.5246 | 0.3339 | 5 | 2 | 24 | 72.94 |
CCC1=NC(=O)N=CC(OC)=C1Cl | CCc1nc(=O)ncc(OC)c1Cl | false | CCC1CCC(C)CC(CC)C1C | O=c1nccccn1 | 200.625 | 49.242 | 1.0612 | 4 | 0 | 22 | 52.08 |
CNC1=C(O)C=C(S1)C1=NC=NO1 | CNc1sc(-c2ncno2)cc1O | false | CCC1CC(C2CCCC2)CC1C | c1csc(-c2ncno2)c1 | 197.219 | 48.8225 | 1.5454 | 6 | 2 | 20 | 71.18 |
C=CC=CS(=O)(=O)CNC1CCC1 | C=CC=CS(=O)(=O)CNC1CCC1 | true | CCCCC(C)(C)CCC1CCC1 | C1CCC1 | 201.291 | 53.8985 | 1.2005 | 3 | 1 | 28 | 46.17 |
CC1(CS(C)(=O)=O)CC1CN=CN | CC1(CS(C)(=O)=O)CC1CN=CN | true | CCCCC1CC1(C)CC(C)(C)C | C1CC1 | 204.295 | 53.4712 | 0.0442 | 3 | 1 | 29 | 72.52 |
CC1=C(C)C2=C(OC(C=C)=C2C)S1 | C=Cc1oc2sc(C)c(C)c2c1C | false | CCC1CC2CC(C)C(C)C2C1C | c1cc2ccsc2o1 | 192.283 | 58.393 | 4.06256 | 2 | 0 | 25 | 13.14 |
NCCC1(C=C)C(=O)NOS1(=O)=O | C=CC1(CCN)C(=O)NOS1(=O)=O | false | CCCC1(CC)C(C)CCC1(C)C | O=C1CS(=O)(=O)ON1 | 206.223 | 44.7469 | -1.3488 | 5 | 2 | 23 | 98.49 |
CC#CC1OCC2OS(=O)(=O)C12O | CC#CC1OCC2OS(=O)(=O)C12O | true | CCCC1CCC2CC(C)(C)C12C | O=S1(=O)OC2COCC21 | 204.203 | 41.9326 | -1.1743 | 5 | 1 | 21 | 72.83 |
CCOC1=CSN=C1CNCC#C | C#CCNCc1nscc1OCC | false | CCCCCC1CCCC1CCC | c1cnsc1 | 196.275 | 53.8227 | 1.2646 | 4 | 1 | 25 | 34.15 |
CC12CCC1(O)C(=C)NC(=S)NC2 | C=C1NC(=S)NCC2(C)CCC12O | false | CC1CCC2(C)CCC2(C)C(C)C1 | C=C1NC(=S)NCC2CCC12 | 198.291 | 55.1672 | 0.509 | 2 | 3 | 27 | 44.29 |
COC1CC2NC3CS(=O)(=O)C2C13 | COC1CC2NC3CS(=O)(=O)C2C31 | false | CCC1CC2CC3CC(C)(C)C2C13 | O=S1(=O)CC2NC3CCC2C31 | 203.263 | 47.1905 | -0.8413 | 4 | 1 | 26 | 55.4 |
CC=C1C2CS(=O)(=O)NC1C(=O)N2 | CC=C1C2CS(=O)(=O)NC1C(=O)N2 | true | CCC1C2CC(C)C1CC(C)(C)C2 | C=C1C2CS(=O)(=O)NC1C(=O)N2 | 202.235 | 46.3982 | -1.2673 | 3 | 2 | 23 | 75.27 |
CC1NNC(NC(C)=C)=NS1(=O)=O | C=C(C)NC1=NS(=O)(=O)C(C)NN1 | false | CC(C)CC1CCC(C)C(C)(C)C1 | O=S1(=O)CNNC=N1 | 204.255 | 50.0379 | -0.7508 | 5 | 3 | 25 | 82.59 |
O=S1(=O)CCN(C=N1)C1=CON=C1 | O=S1(=O)CCN(c2cnoc2)C=N1 | false | CC1(C)CCC(C2CCCC2)CC1 | O=S1(=O)CCN(c2cnoc2)C=N1 | 201.207 | 46.1278 | -0.1473 | 5 | 0 | 20 | 75.77 |
C1CC2=C3NSC2=NCCOC=C13 | C1=C2CCC3=C2NSC3=NCCO1 | false | C1CCC2CCC3C(CC1)CCC23 | C1=C2CCC3=C2NSC3=NCCO1 | 194.259 | 53.3237 | 1.5983 | 4 | 1 | 23 | 33.62 |
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