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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1C2C(C=O)S(=O)(=O)C3CC3N12 | CC1C2C(C=O)S(=O)(=O)C3CC3N12 | true | CCC1C2C(C)C2C2CC2C1(C)C | O=S1(=O)CC2CN2C2CC21 | 201.247 | 46.0538 | -0.8041 | 4 | 0 | 24 | 54.22 |
CC=CC(CC#C)S(=O)(=O)C(N)=N | C#CCC(C=CC)S(=O)(=O)C(=N)N | false | CCCC(CCC)C(C)(C)C(C)C | 200.263 | 52.8859 | 0.26267 | 3 | 2 | 25 | 84.01 | |
CC1C(N)CC2CC1NC(=S)NN2 | CC1C(N)CC2CC1NC(=S)NN2 | true | CC1CCC2CC(C)C(C)C(C1)C2 | S=C1NNC2CCCC(C2)N1 | 200.311 | 55.9545 | -0.5369 | 3 | 4 | 29 | 62.11 |
N#CC(CC1CN1)OC1=NSC=C1 | N#CC(CC1CN1)Oc1ccsn1 | false | CCC(CC1CCCC1)CC1CC1 | c1cc(OCCC2CN2)ns1 | 195.247 | 48.5507 | 0.77598 | 5 | 1 | 22 | 67.85 |
CC1=CN=C(S1)C1CC=CCC1=C | C=C1CC=CCC1c1ncc(C)s1 | false | CC1CCC(C2CCCCC2C)C1 | C=C1CC=CCC1c1nccs1 | 191.299 | 57.106 | 3.44132 | 2 | 0 | 26 | 12.89 |
CC(=NN)N1CC1C1=NSC=C1Cl | CC(=NN)N1CC1c1nscc1Cl | false | CCC(C)C1CC1C1CCCC1C | c1cc(C2CN2)ns1 | 216.697 | 53.8674 | 1.4453 | 4 | 1 | 22 | 54.28 |
ClC1=CN2OC3CCCC3N2C1=O | O=c1c(Cl)cn2n1C1CCCC1O2 | false | CC1CC2CC3CCCC3C2C1C | O=c1ccn2n1C1CCCC1O2 | 200.625 | 46.958 | 0.839 | 4 | 0 | 22 | 36.16 |
CC=CCC1=C(O)SC(C=C)=C1C | C=Cc1sc(O)c(CC=CC)c1C | false | CCCCC1C(C)CC(CC)C1C | c1ccsc1 | 194.299 | 59.3298 | 3.52372 | 2 | 1 | 27 | 20.23 |
CN1C2CCC2C(C=O)N1C(N)=S | CN1C2CCC2C(C=O)N1C(N)=S | true | CCC1C2CCC2C(C)C1C(C)C | C1CC2NNCC12 | 199.279 | 52.7514 | -0.2615 | 3 | 1 | 26 | 49.57 |
COC=C1C=CC(C)C(=C)S1(=O)=O | C=C1C(C)C=CC(=COC)S1(=O)=O | false | CCCC1CCC(C)C(C)C1(C)C | C=C1C=CCC(=C)S1(=O)=O | 200.259 | 51.4558 | 1.6086 | 3 | 0 | 25 | 43.37 |
CC1C=CC=C(C#C)C2=NSN=C12 | C#CC1=CC=CC(C)c2nsnc21 | false | CCC1CCCC(C)C2CCCC12 | C1=CCc2nsnc2C=C1 | 188.255 | 54.274 | 2.228 | 3 | 0 | 21 | 25.78 |
NC(CO)S(=O)(=O)OCCNC=N | N=CNCCOS(=O)(=O)C(N)CO | false | CCCCCCC(C)(C)C(C)CC | 211.243 | 46.7194 | -2.19343 | 6 | 4 | 26 | 125.5 | |
COC1=C(C)C=C(CN)C(Cl)=C1O | COc1c(C)cc(CN)c(Cl)c1O | false | CCC1CC(C)C(CC)C(C)C1C | c1ccccc1 | 201.653 | 52.2972 | 1.82132 | 3 | 2 | 25 | 55.48 |
O=S(=O)(C=CC#C)N1C2CNCC12 | C#CC=CS(=O)(=O)N1C2CNCC21 | false | CCCCC(C)(C)C1C2CCCC21 | C1NCC2NC12 | 198.247 | 49.1775 | -0.8809 | 3 | 1 | 23 | 49.18 |
OC(=O)C1CC(=C)C=CNS1(=O)=O | C=C1C=CNS(=O)(=O)C(C(=O)O)C1 | false | CC1CCCC(C)(C)C(C(C)C)C1 | C=C1C=CNS(=O)(=O)CC1 | 203.219 | 46.3763 | -0.1674 | 3 | 2 | 22 | 83.47 |
C=C1OC2=C(C=NS2)C11CN=CN1 | C=C1Oc2sncc2C12CN=CN2 | false | CC1CC2CCCC2C12CCCC2 | C=C1Oc2sncc2C12CN=CN2 | 193.231 | 50.0547 | 0.876 | 5 | 1 | 20 | 46.51 |
CC(C=C)C1=C(N2CC2)C(O)=CS1 | C=CC(C)c1scc(O)c1N1CC1 | false | CCC(C)C1CCC(C)C1C1CC1 | c1cc(N2CC2)cs1 | 195.287 | 56.8088 | 2.5632 | 3 | 1 | 26 | 23.24 |
CC=C1CCC=C(CS(N)(=O)=O)O1 | CC=C1CCC=C(CS(N)(=O)=O)O1 | true | CCC1CCCC(CC(C)(C)C)C1 | C=C1CCC=CO1 | 203.263 | 50.1332 | 0.873 | 3 | 1 | 26 | 69.39 |
CC(=O)C1(O)COCC1NC(N)=S | CC(=O)C1(O)COCC1NC(N)=S | true | CC(C)CC1CCCC1(C)C(C)C | C1CCOC1 | 204.251 | 50.1589 | -1.4615 | 4 | 3 | 25 | 84.58 |
OC1=C(SC2=C1C=NO2)C#CC#C | C#CC#Cc1sc2oncc2c1O | false | CCCCC1CC2CCCC2C1C | c1cc2cnoc2s1 | 189.195 | 49.2618 | 1.5796 | 4 | 1 | 16 | 46.26 |
CON=CC1CC1C1=CNSC1=O | CON=CC1CC1c1c[nH]sc1=O | false | CCCCC1CC1C1CCCC1C | O=c1s[nH]cc1C1CC1 | 198.247 | 51.2887 | 1.1721 | 4 | 1 | 23 | 54.45 |
CC1=C(ONC1=O)C1=C(O)SN=C1 | Cc1c(-c2cnsc2O)o[nH]c1=O | false | CC1CCC(C2CCCC2C)C1C | O=c1cc(-c2cnsc2)o[nH]1 | 198.203 | 46.8385 | 1.10542 | 5 | 2 | 19 | 79.12 |
CCNC1=CC(C#N)=C(S1)C(C)=O | CCNc1cc(C#N)c(C(C)=O)s1 | false | CCCC1CC(CC)C(C(C)C)C1 | c1ccsc1 | 194.259 | 53.2022 | 2.25418 | 4 | 1 | 23 | 52.89 |
NCC1=CC(O)CC11CNS1(=O)=O | NCC1=CC(O)CC12CNS2(=O)=O | false | CCC1CC(C)CC12CCC2(C)C | O=S1(=O)NCC12C=CCC2 | 204.251 | 47.4147 | -1.6921 | 4 | 3 | 25 | 92.42 |
NC(=S)N1NCC2CCC3CCC123 | NC(=S)N1NCC2CCC3CCC321 | false | CC(C)C1CCC2CCC3CCC231 | C1CC2CNNC23CCC13 | 197.307 | 54.8061 | 0.609 | 2 | 2 | 28 | 41.29 |
CC1=CCC(N)CCC2=C1N=CS2 | CC1=CCC(N)CCc2scnc21 | false | CC1CCC(C)C2CCCC2CC1 | C1=Cc2ncsc2CCCC1 | 194.303 | 56.6784 | 2.21 | 3 | 1 | 27 | 38.91 |
CC(CCO)C12CC1OS(=O)(=O)N2 | CC(CCO)C12CC1OS(=O)(=O)N2 | true | CCCC(C)C12CC1CC(C)(C)C2 | O=S1(=O)NC2CC2O1 | 207.251 | 45.1433 | -0.6194 | 4 | 2 | 26 | 75.63 |
CC1CC1CC(=O)S(=O)(=O)CCO | CC1CC1CC(=O)S(=O)(=O)CCO | true | CCCC(C)(C)C(C)CC1CC1C | C1CC1 | 206.263 | 47.7676 | -0.0338 | 4 | 1 | 27 | 71.44 |
C=CCNC1CC(C1)C1=CC=CS1 | C=CCNC1CC(c2cccs2)C1 | false | CCCCC1CC(C2CCCC2)C1 | c1csc(C2CCC2)c1 | 193.315 | 58.2817 | 2.7697 | 2 | 1 | 28 | 12.03 |
NC1=NC2C(O)S(=O)(=O)N(O)C2C1 | NC1=NC2C(C1)N(O)S(=O)(=O)C2O | false | CC1CC2C(C1)C(C)C(C)(C)C2C | O=S1(=O)CC2N=CCC2N1 | 207.211 | 42.3675 | -2.1625 | 6 | 3 | 22 | 116.22 |
CC(CN)=CC1=C(SC(N)=C1)C=C | C=Cc1sc(N)cc1C=C(C)CN | false | CCC(C)CC1CC(C)CC1CC | c1ccsc1 | 194.303 | 61.5278 | 2.3353 | 3 | 2 | 27 | 52.04 |
CC1=CSC2=C1ONC(=O)C(=C)O2 | C=C1Oc2scc(C)c2ONC1=O | false | CC1CCC2C(C)CCC2CC1C | C=C1Oc2sccc2ONC1=O | 197.215 | 47.5947 | 1.37262 | 4 | 1 | 20 | 47.56 |
CC1NC1C(=C)C1NC1S(N)(=O)=O | C=C(C1NC1C)C1NC1S(N)(=O)=O | false | CC1CC1C(C)C1CC1C(C)(C)C | C=C(C1CN1)C1CN1 | 203.267 | 49.3446 | -1.5107 | 4 | 3 | 26 | 104.04 |
OC1CNC23CCS(=O)(=O)C2C3C1 | O=S1(=O)CCC23NCC(O)CC2C31 | false | CC1CCC23CCC(C)(C)C2C3C1 | O=S1(=O)CCC23NCCCC2C31 | 203.263 | 47.0393 | -1.1037 | 4 | 2 | 26 | 66.4 |
CN1CS(=O)(=O)CC=CC1C1CN1 | CN1CS(=O)(=O)CC=CC1C1CN1 | true | CC1CC(C)(C)CCCC1C1CC1 | O=S1(=O)CC=CC(C2CN2)NC1 | 202.279 | 51.1355 | -0.7993 | 4 | 1 | 27 | 59.32 |
CC(=O)OC1CN2SC(=O)N=C2C1 | CC(=O)OC1Cc2nc(=O)sn2C1 | false | CC(C)CC1CC2CC(C)CC2C1 | O=c1nc2n(s1)CCC2 | 200.219 | 45.632 | -0.2074 | 6 | 0 | 21 | 61.19 |
CC1CC(C2=NN=C(N)S2)S1(=O)=O | CC1CC(c2nnc(N)s2)S1(=O)=O | false | CC1CCC(C2CC(C)C2(C)C)C1 | O=S1(=O)CCC1c1nncs1 | 219.291 | 50.0612 | 0.3684 | 6 | 1 | 22 | 85.94 |
CCC1=NC(=NS1)C(CO)OC=C | C=COC(CO)c1nsc(CC)n1 | false | CCCC(CC)C1CCC(CC)C1 | c1ncsn1 | 200.263 | 50.3958 | 1.294 | 5 | 1 | 25 | 55.24 |
O=CC1CC(N1)C1=NSC(C=O)=C1 | O=Cc1cc(C2CC(C=O)N2)ns1 | false | CCC1CCC(C2CC(CC)C2)C1 | c1cc(C2CCN2)ns1 | 196.231 | 47.8472 | 0.5575 | 5 | 1 | 21 | 59.06 |
NC1=NSC2=C1CC1OC1C1CC21 | Nc1nsc2c1CC1OC1C1CC21 | false | CC1CCC2C1CC1CC1C1CC21 | c1nsc2c1CC1OC1C1CC21 | 194.259 | 49.7394 | 1.1523 | 4 | 1 | 23 | 51.44 |
NCCC1C(CO)C=NN1C(N)=S | NCCC1C(CO)C=NN1C(N)=S | true | CCCC1C(CC)CCC1C(C)C | C1=NNCC1 | 202.283 | 55.1516 | -1.1427 | 4 | 3 | 27 | 87.87 |
ClC1=CC=C2C(CC22OCCO2)=C1 | Clc1ccc2c(c1)CC21OCCO1 | false | CC1CCC2C(C1)CC21CCCC1 | c1ccc2c(c1)CC21OCCO1 | 196.633 | 48.738 | 2.0957 | 2 | 0 | 22 | 18.46 |
CC12NCC3C4NC4S(=O)(=O)C1C23 | CC12NCC3C4NC4S(=O)(=O)C1C32 | false | CC1(C)C2CC2C2CCC3(C)C2C13 | O=S1(=O)C2NC2C2CNC3C2C31 | 200.263 | 46.8072 | -1.3108 | 4 | 2 | 25 | 68.11 |
NN=CC1=C2C3OC3CN2C(=N)S1 | N=c1sc(C=NN)c2n1CC1OC21 | false | CCCC1CC(C)C2CC3CC3C12 | N=c1scc2n1CC1OC21 | 196.235 | 47.5591 | -0.22483 | 6 | 2 | 21 | 79.69 |
NC1CNS(=O)(=O)N(C=CC1)N=C | C=NN1C=CCC(N)CNS1(=O)=O | false | CCC1CCCC(C)CCC1(C)C | O=S1(=O)NC=CCCCN1 | 204.255 | 50.0429 | -1.0169 | 4 | 2 | 25 | 87.79 |
O=S1(=O)CC2CC11ONC(C2)=NO1 | O=S1(=O)CC2CC3=NOC1(C2)ON3 | false | CC1(C)CC2CC3CCC1(CC3)C2 | O=S1(=O)CC2CC3=NOC1(C2)ON3 | 204.207 | 41.9825 | -0.6565 | 6 | 1 | 21 | 76.99 |
NC1=NC2=C(S1)C(CO)=CCCO2 | Nc1nc2c(s1)C(CO)=CCCO2 | false | CCC1CCCCC2CC(C)CC12 | C1=Cc2scnc2OCC1 | 198.247 | 51.7012 | 0.8835 | 5 | 2 | 23 | 68.37 |
COS(=O)(=O)CC1C(=N)NNC1=O | COS(=O)(=O)CC1C(=N)NNC1=O | true | CCC(C)(C)CC1C(C)CCC1C | N=C1CC(=O)NN1 | 207.211 | 43.2909 | -1.80953 | 5 | 3 | 22 | 108.35 |
CNC1=C(SC(N)=C1C)C(O)C=O | CNc1c(C(O)C=O)sc(N)c1C | false | CCC(C)C1CC(C)C(C)C1CC | c1ccsc1 | 200.263 | 54.0389 | 0.91272 | 5 | 3 | 25 | 75.35 |
C=C1CC=CC(C1)N1C=NSC1=N | C=C1CC=CC(n2cnsc2=N)C1 | false | CC1CCCC(C2CCCC2C)C1 | C=C1CC=CC(n2cnsc2=N)C1 | 193.275 | 52.5097 | 1.87137 | 4 | 1 | 24 | 41.67 |
NC1C(O)C11CNS(=O)(=O)CC=C1 | NC1C(O)C12C=CCS(=O)(=O)NC2 | false | CC1C(C)C12CCCC(C)(C)CC2 | O=S1(=O)CC=CC2(CC2)CN1 | 204.251 | 47.3447 | -1.8362 | 4 | 3 | 25 | 92.42 |
NC(=N)C1=NSC2=C1C=C(CO)S2 | N=C(N)c1nsc2sc(CO)cc12 | false | CCC1CC2CCC(C(C)C)C2C1 | c1cc2cnsc2s1 | 213.287 | 54.4359 | 1.13417 | 5 | 3 | 20 | 82.99 |
CC1=CC#CCOS(=O)(=O)C=C1N | CC1=CC#CCOS(=O)(=O)C=C1N | true | CC1CCCCCC(C)(C)CC1C | O=S1(=O)C=CC=CC#CCO1 | 199.231 | 48.6752 | 0.0962 | 4 | 1 | 22 | 69.39 |
O=S1(=O)C=CCCCCN1CC#C | C#CCN1CCCCC=CS1(=O)=O | false | CCCC1CCCCCCC1(C)C | O=S1(=O)C=CCCCCN1 | 199.275 | 52.3168 | 0.949 | 2 | 0 | 26 | 37.38 |
CC1=C(CCCC(=O)S1(=O)=O)C=C | C=CC1=C(C)S(=O)(=O)C(=O)CCC1 | false | CCC1CCCC(C)C(C)(C)C1C | O=C1CCCC=CS1(=O)=O | 200.259 | 50.6748 | 1.5717 | 3 | 0 | 25 | 51.21 |
O=CS(=O)(=O)C1CC(C1)C=CC#N | N#CC=CC1CC(S(=O)(=O)C=O)C1 | false | CCCCC1CC(C(C)(C)CC)C1 | C1CCC1 | 199.231 | 46.9353 | 0.44978 | 4 | 0 | 22 | 75 |
O=C1CC2CC3C1C=CC2S3(=O)=O | O=C1CC2CC3C1C=CC2S3(=O)=O | true | CC1CC2CC3C1CCC2C3(C)C | O=C1CC2CC3C1C=CC2S3(=O)=O | 198.243 | 46.8568 | 0.3171 | 3 | 0 | 23 | 51.21 |
CC1(C)OC1(C)CCCS(C)(=O)=O | CC1(C)OC1(C)CCCS(C)(=O)=O | true | CC(C)(C)CCCC1(C)CC1(C)C | C1CO1 | 206.307 | 52.5138 | 1.3787 | 3 | 0 | 31 | 46.67 |
CN=CNOC1C=CCNS1(=O)=O | CN=CNOC1C=CCNS1(=O)=O | true | CCCCCC1CCCCC1(C)C | O=S1(=O)CC=CCN1 | 205.239 | 48.4872 | -1.019 | 4 | 2 | 24 | 79.79 |
OC(=O)S(=O)(=O)CCC(=C)CC=C | C=CCC(=C)CCS(=O)(=O)C(=O)O | false | CCCC(C)CCC(C)(C)C(C)C | 204.247 | 50.3826 | 1.6016 | 3 | 1 | 25 | 71.44 | |
C1C2CCCC(NC12)C1=CN=CS1 | c1ncc(C2CCCC3CC3N2)s1 | false | C1CCC(C2CCCC3CC3C2)C1 | c1ncc(C2CCCC3CC3N2)s1 | 194.303 | 53.7367 | 2.3462 | 3 | 1 | 27 | 24.92 |
CC(C)C1=NSC2=C1CC=C2C=O | CC(C)c1nsc2c1CC=C2C=O | false | CCC1CCC2C(C(C)C)CCC12 | C1=Cc2sncc2C1 | 193.271 | 53.948 | 2.4049 | 3 | 0 | 24 | 29.96 |
O=CN1N=CC2NC(=O)C2S1(=O)=O | O=CN1N=CC2NC(=O)C2S1(=O)=O | true | CCC1CCC2CC(C)C2C1(C)C | O=C1NC2C=NNS(=O)(=O)C12 | 203.179 | 41.0335 | -2.359 | 5 | 1 | 18 | 95.91 |
O=C1C2CC3(C=C2)N1N=CS3(=O)=O | O=C1C2C=CC3(C2)N1N=CS3(=O)=O | false | CC1C2CCC3(C2)C1CCC3(C)C | O=C1C2C=CC3(C2)N1N=CS3(=O)=O | 198.203 | 44.2358 | -0.5273 | 4 | 0 | 19 | 66.81 |
CC(C(=O)C#C)C1=C(C=O)C=CS1 | C#CC(=O)C(C)c1sccc1C=O | false | CCC(C)C(C)C1CCCC1CC | c1ccsc1 | 192.239 | 51.9615 | 1.8664 | 3 | 0 | 21 | 34.14 |
CC1=CSC(NCC2=NSN=N2)=C1 | Cc1csc(NCc2nnsn2)c1 | false | CC1CCC(CCC2CCCC2)C1 | c1csc(NCc2nnsn2)c1 | 212.303 | 54.0867 | 1.91512 | 6 | 1 | 21 | 50.7 |
CCN1C(=N)NC2(COC2)S1(=O)=O | CCN1C(=N)NC2(COC2)S1(=O)=O | true | CCC1C(C)CC2(CCC2)C1(C)C | N=C1NC2(COC2)S(=O)(=O)N1 | 205.239 | 45.7122 | -1.09743 | 4 | 2 | 24 | 82.49 |
NC1=C(NC=C1O)S(=O)(=O)CC#C | C#CCS(=O)(=O)c1[nH]cc(O)c1N | false | CCCC(C)(C)C1CCC(C)C1C | c1cc[nH]c1 | 200.219 | 47.7557 | -0.2906 | 4 | 3 | 21 | 96.18 |
CCCONS(=O)(=O)NCC(C)=O | CCCONS(=O)(=O)NCC(C)=O | true | CCCCCC(C)(C)CCC(C)C | 210.255 | 46.9822 | -0.659 | 4 | 2 | 27 | 84.5 | |
CCC1=C(C)N2C=C(SC2=C1)C#N | CCc1cc2sc(C#N)cn2c1C | false | CCC1CC2CC(CC)C(C)C2C1 | c1cc2sccn2c1 | 190.271 | 54.104 | 2.7433 | 3 | 0 | 23 | 28.2 |
CC(OCC=O)C1=NC=C(S1)C=C | C=Cc1cnc(C(C)OCC=O)s1 | false | CCCCC(C)C1CCC(CC)C1 | c1cscn1 | 197.259 | 52.636 | 2.0626 | 4 | 0 | 24 | 39.19 |
O=COCCCCN1SC(=O)C=C1 | O=COCCCCn1ccc(=O)s1 | false | CCCCCCCC1CCC(C)C1 | O=c1cc[nH]s1 | 201.247 | 49.829 | 0.863 | 5 | 0 | 24 | 48.3 |
O=S1(=O)C2OC=CC1C21OC=CO1 | O=S1(=O)C2C=COC1C21OC=CO1 | false | CC1(C)C2CCCC1C21CCCC1 | O=S1(=O)C2C=COC1C21OC=CO1 | 202.187 | 40.7618 | -0.1323 | 5 | 0 | 19 | 61.83 |
NC1(CCNC1)C1=NSC(=C1)C#C | C#Cc1cc(C2(N)CCNC2)ns1 | false | CCC1CCC(C2(C)CCCC2)C1 | c1cc(C2CCNC2)ns1 | 193.275 | 53.4011 | 0.2717 | 4 | 2 | 24 | 50.94 |
CCN(C)C1=NNC2=C1OC=C2Cl | CCN(C)c1n[nH]c2c(Cl)coc12 | false | CCC(C)C1CCC2C(C)CCC12 | c1cc2[nH]ncc2o1 | 199.641 | 52.3137 | 2.2654 | 3 | 1 | 23 | 45.06 |
CCC1=C2CNC(=S)N2N=CC1=C | C=C1C=NN2C(=S)NCC2=C1CC | false | CCC1C(C)CCC2C(C)CCC12 | C=C1C=NN2C(=S)NCC2=C1 | 193.275 | 57.3887 | 1.3962 | 2 | 1 | 24 | 27.63 |
CC1CNC(=S)N2CCC2CC1C | CC1CNC(=S)N2CCC2CC1C | true | CC1CCC(C)C2CCC2CC1C | S=C1NCCCCC2CCN12 | 198.335 | 58.6567 | 1.6111 | 1 | 1 | 31 | 15.27 |
NC(CC(=C)CC1=CN=NS1)C#C | C#CC(N)CC(=C)Cc1cnns1 | false | CCC(C)CC(C)CC1CCCC1 | c1csnn1 | 193.275 | 54.1784 | 0.9874 | 4 | 1 | 24 | 51.8 |
ClC1=C(NNC1=O)C(=C)C=CC=O | C=C(C=CC=O)c1[nH][nH]c(=O)c1Cl | false | CCCCC(C)C1CCC(C)C1C | O=c1cc[nH][nH]1 | 198.609 | 50.6614 | 1.1247 | 2 | 2 | 20 | 65.72 |
NC(=S)N(CCCON=C)CC#N | C=NOCCCN(CC#N)C(N)=S | false | CCCCCCC(CCC)C(C)C | 200.267 | 54.0894 | 0.07788 | 4 | 1 | 25 | 74.64 | |
COC(C)OC(=C)S(=O)(=O)OC=C | C=COS(=O)(=O)C(=C)OC(C)OC | false | CCCC(C)(C)C(C)CC(C)CC | 208.235 | 46.8978 | 0.9565 | 5 | 0 | 25 | 61.83 | |
CC(=COC=C)C=NOS(C)(=O)=O | C=COC=C(C)C=NOS(C)(=O)=O | false | CCCCC(C)CCCC(C)(C)C | 205.235 | 49.4598 | 1.0123 | 5 | 0 | 24 | 64.96 | |
OC1CC(OCC=C1)C1=CC=NS1 | OC1C=CCOC(c2ccns2)C1 | false | CC1CCCCC(C2CCCC2)C1 | C1=CCOC(c2ccns2)CC1 | 197.259 | 50.5708 | 1.5216 | 4 | 1 | 24 | 42.35 |
NC(=S)NN=COC(=C)CC1CN1 | C=C(CC1CN1)OC=NNC(N)=S | false | CC(C)CCCCC(C)CC1CC1 | C1CN1 | 200.267 | 55.0458 | -0.3449 | 4 | 3 | 25 | 81.58 |
CC1(N)C(O)C1C1=CN(O)C(=O)S1 | CC1(N)C(O)C1c1cn(O)c(=O)s1 | false | CC1CC(C2C(C)C2(C)C)CC1C | O=c1[nH]cc(C2CC2)s1 | 202.235 | 47.1037 | -0.6774 | 6 | 3 | 23 | 88.48 |
CC1CCS(=O)(=O)C2C1C(=O)N2C | CC1CCS(=O)(=O)C2C1C(=O)N2C | true | CC1CCC(C)(C)C2C(C)C(C)C12 | O=C1NC2C1CCCS2(=O)=O | 203.263 | 47.6158 | -0.1447 | 3 | 0 | 26 | 54.45 |
CS(=O)(=O)C(OC=C)=CCOC=C | C=COCC=C(OC=C)S(C)(=O)=O | false | CCCCCC(CCC)C(C)(C)C | 204.247 | 50.3578 | 1.1926 | 4 | 0 | 25 | 52.6 | |
CC(O)S(=O)(=O)C1C(=C)COC1=O | C=C1COC(=O)C1S(=O)(=O)C(C)O | false | CC1CCC(C)C1C(C)(C)C(C)C | C=C1COC(=O)C1 | 206.219 | 44.4876 | -0.7789 | 5 | 1 | 23 | 80.67 |
CN1C=NC(OC2=CN=C(N)S2)=C1 | Cn1cnc(Oc2cnc(N)s2)c1 | false | CC1CCC(CC2CCC(C)C2)C1 | c1nc(Oc2cncs2)c[nH]1 | 196.235 | 49.8084 | 1.2511 | 6 | 1 | 21 | 65.96 |
CC1(CC=NN=C)N=CNS1(=O)=O | C=NN=CCC1(C)N=CNS1(=O)=O | false | CCCCCC1(C)CCCC1(C)C | O=S1(=O)CN=CN1 | 202.239 | 51.6105 | -0.2596 | 5 | 1 | 23 | 83.25 |
NC12CC(NC1)C2OS(=O)(=O)C=C | C=CS(=O)(=O)OC1C2CC1(N)CN2 | false | CCC(C)(C)CC1C2CCC1(C)C2 | C1NC2CC1C2 | 204.251 | 47.3159 | -1.0821 | 5 | 2 | 25 | 81.42 |
CC#CC1NCCNC2=C1N=NS2 | CC#CC1NCCNc2snnc21 | false | CCCC1CCCCC2CCCC12 | C1CNc2snnc2CN1 | 194.263 | 52.5924 | 0.6176 | 5 | 2 | 23 | 49.84 |
COS(=O)(=O)OCC#CC(=N)NN | COS(=O)(=O)OCC#CC(=N)NN | true | CCC(C)CCCCC(C)(C)CC | 207.211 | 44.7066 | -1.66183 | 6 | 3 | 22 | 114.5 | |
OC1C2OC3OC1S(=O)(=O)C3C2=C | C=C1C2OC3OC(C2O)S(=O)(=O)C13 | false | CC1C2CC3CC1C(C)(C)C3C2C | C=C1C2CC3OC(O2)C1S3(=O)=O | 204.203 | 41.3886 | -1.2183 | 5 | 1 | 21 | 72.83 |
CC(O)C(O)C1=C(C)C(Cl)=C(N)O1 | Cc1c(C(O)C(C)O)oc(N)c1Cl | false | CC(C)C(C)C1CC(C)C(C)C1C | c1ccoc1 | 205.641 | 49.508 | 1.23782 | 4 | 3 | 25 | 79.62 |
C=C1CC23CNC=C2S(=O)(=O)C1N3 | C=C1CC23CNC=C2S(=O)(=O)C1N3 | true | CC1CC23CCCC2C(C)(C)C1C3 | C=C1CC23CNC=C2S(=O)(=O)C1N3 | 198.247 | 48.4172 | -0.5262 | 4 | 2 | 23 | 58.2 |
CCC1(CNN=C2SC=CN12)C=C | C=CC1(CC)CNN=C2SC=CN21 | false | CCC1(CC)CCCC2CCCC21 | C1=CN2CCNN=C2S1 | 195.291 | 57.2267 | 1.7154 | 4 | 1 | 26 | 27.63 |
CN(N)C(=S)N1C=NCC=C1C=C | C=CC1=CCN=CN1C(=S)N(C)N | false | CCC1CCCCC1C(C)C(C)C | C1=CNC=NC1 | 196.279 | 58.0264 | 0.4906 | 3 | 1 | 25 | 44.86 |
O=S1(=O)CC2(CC11NC2C=C1)C#N | N#CC12CC3(C=CC1N3)S(=O)(=O)C2 | false | CCC12CC(C)(C)C3(CCC1C3)C2 | O=S1(=O)CC2CC13C=CC2N3 | 196.231 | 45.2445 | -0.44722 | 4 | 1 | 21 | 69.96 |
CCC12NN=CC1N1C2=NSC1=O | CCC12NN=CC1n1c2nsc1=O | false | CCC12CCCC1C1C(C)CCC12 | O=c1snc2n1C1C=NNC21 | 196.235 | 49.0077 | 0.0538 | 6 | 1 | 21 | 59.28 |
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