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=NN=C2C=CSN12)C1CC1 | CC1(C2CC2)C=NN=C2C=CSN21 | false | CC1(C2CC2)CCCC2CCCC21 | C1=CC2=NN=CC(C3CC3)N2S1 | 193.275 | 55.626 | 2.0305 | 4 | 0 | 24 | 27.96 |
CC(NC=O)C1CCN(N)C(=S)N1 | CC(NC=O)C1CCN(N)C(=S)N1 | true | CCCC(C)C1CCC(C)C(C)C1 | S=C1NCCCN1 | 202.283 | 53.6938 | -1.0566 | 3 | 3 | 27 | 70.39 |
NC1=NCC(OC11CC1)S(O)(=O)=O | NC1=NCC(S(=O)(=O)O)OC12CC2 | false | CC1CCC(C(C)(C)C)CC12CC2 | C1=NCCOC12CC2 | 206.223 | 44.876 | -0.8797 | 5 | 2 | 23 | 101.98 |
COC12CC(O)C1C1=C(C2)N=NS1 | COC12Cc3nnsc3C1C(O)C2 | false | CCC12CC(C)C1C1CCCC1C2 | C1CC2c3snnc3CC12 | 198.247 | 46.7178 | 0.3276 | 5 | 1 | 23 | 55.24 |
CC(=CC#C)C1=NC(SN1O)=NO | C#CC=C(C)c1nc(=NO)sn1O | false | CCCC(C)C1CC(CC)CC1C | N=c1nc[nH]s1 | 197.219 | 47.122 | 0.5083 | 6 | 2 | 20 | 70.64 |
NN1C2C(COC2=CC#C)NC1=S | C#CC=C1OCC2NC(=S)N(N)C12 | false | CCCC1CCC2CC(C)C(C)C12 | C=C1OCC2NC(=S)NC12 | 195.247 | 52.2041 | -0.6653 | 3 | 2 | 22 | 50.52 |
CCN1C=C(Cl)C(COC=O)=C1N | CCn1cc(Cl)c(COC=O)c1N | false | CCCCC1C(C)CC(CC)C1C | c1cc[nH]c1 | 202.641 | 50.3814 | 1.4166 | 4 | 1 | 24 | 57.25 |
NN1CC2=C(C=CC2C#C)S1(=O)=O | C#CC1C=CC2=C1CN(N)S2(=O)=O | false | CCC1CCC2C1CC(C)C2(C)C | O=S1(=O)NCC2=C1C=CC2 | 196.231 | 48.3022 | -0.4212 | 3 | 1 | 21 | 63.4 |
CC(C)C(CO)NC(=S)N1CCC1 | CC(C)C(CO)NC(=S)N1CCC1 | true | CCC(CC(C)C1CCC1)C(C)C | C1CNC1 | 202.323 | 57.6355 | 0.5835 | 2 | 2 | 31 | 35.5 |
CC(NNC(=S)NN)C1CC(O)C1 | CC(NNC(=S)NN)C1CC(O)C1 | true | CCC(C)CCC(C)C1CC(C)C1 | C1CCC1 | 204.299 | 54.3853 | -1.0118 | 4 | 5 | 29 | 82.34 |
COC1C(O)CC1C1=NC(C)=CS1 | COC1C(O)CC1c1nc(C)cs1 | false | CCC1C(C)CC1C1CCC(C)C1 | c1csc(C2CCC2)n1 | 199.275 | 51.0128 | 1.31472 | 4 | 1 | 26 | 42.35 |
ClC1=CSC=C1CNN=CCC#N | N#CCC=NNCc1cscc1Cl | false | CCCCCCCC1CCCC1C | c1ccsc1 | 213.693 | 54.8907 | 2.39058 | 4 | 1 | 21 | 48.18 |
CC(C)C(=C)CC1=CN(C)C(=N)S1 | C=C(Cc1cn(C)c(=N)s1)C(C)C | false | CC(C)C(C)CC1CC(C)C(C)C1 | N=c1[nH]ccs1 | 196.319 | 56.8267 | 2.32077 | 3 | 1 | 29 | 28.78 |
CCC(CC#C)=CC(=O)NC(N)=S | C#CCC(=CC(=O)NC(N)=S)CC | false | CCCC(CC)CC(C)CC(C)C | 196.275 | 56.7521 | 0.7059 | 2 | 2 | 25 | 55.12 | |
CCC1(N)C(N)CC2=C(O)SN=C12 | CCC1(N)c2nsc(O)c2CC1N | false | CCC1(C)C(C)CC2C(C)CCC21 | c1snc2c1CCC2 | 199.279 | 51.6146 | 0.2961 | 5 | 3 | 26 | 85.16 |
CC12CC(C1)C(OC1=NSN=N1)O2 | CC12CC(C1)C(Oc1nnsn1)O2 | false | CC12CC(CC3CCCC3)C(C1)C2 | C1C2CC1C(Oc1nnsn1)O2 | 199.235 | 44.334 | 0.8369 | 6 | 0 | 22 | 57.13 |
COS(=O)(=O)C1C2CC1(C)C=CC2 | COS(=O)(=O)C1C2CC=CC1(C)C2 | false | CCC(C)(C)C1C2CCCC1(C)C2 | C1=CC2CC(C1)C2 | 202.275 | 49.6878 | 1.3173 | 3 | 0 | 27 | 43.37 |
NC1C=CC2NC(C12)C1=NC=NS1 | NC1C=CC2NC(c3ncns3)C12 | false | CC1CCC2CC(C3CCCC3)C12 | C1=CC2NC(c3ncns3)C2C1 | 194.263 | 50.1791 | 0.0643 | 5 | 2 | 23 | 63.83 |
CCC1=NC=C(O)C(=CO)S1(=O)=O | CCC1=NC=C(O)C(=CO)S1(=O)=O | true | CCC1CCC(C)C(CC)C1(C)C | C=C1C=CN=CS1(=O)=O | 203.219 | 48.0694 | 1.0221 | 5 | 2 | 22 | 86.96 |
CC12CCC(CN)(CC1)S(=O)(=O)O2 | CC12CCC(CN)(CC1)S(=O)(=O)O2 | true | CCC12CCC(C)(CC1)CC2(C)C | O=S1(=O)OC2CCC1CC2 | 205.279 | 48.6632 | 0.3766 | 4 | 1 | 28 | 69.39 |
NC1=C(CC2CC3CC3O2)SC=C1 | Nc1ccsc1CC1CC2CC2O1 | false | CC1CCCC1CC1CC2CC2C1 | c1csc(CC2CC3CC3O2)c1 | 195.287 | 53.8204 | 2.0502 | 3 | 1 | 26 | 35.25 |
ClC1=CN(C=C1CC1CNC1)N=C | C=Nn1cc(Cl)c(CC2CNC2)c1 | false | CCC1CC(C)C(CC2CCC2)C1 | c1cc(CC2CNC2)c[nH]1 | 197.669 | 54.4527 | 1.3671 | 3 | 1 | 25 | 29.32 |
C=C1NS(=O)(=O)C=NN2C=NCC12 | C=C1NS(=O)(=O)C=NN2C=NCC12 | true | CC1CC(C)(C)CCC2CCCC12 | C=C1NS(=O)(=O)C=NN2C=NCC12 | 200.223 | 48.6735 | -0.9111 | 5 | 1 | 21 | 74.13 |
NN=CC1CC(CO1)C1=NSC=C1 | NN=CC1CC(c2ccsn2)CO1 | false | CCCC1CCC(C2CCCC2)C1 | c1cc(C2CCOC2)ns1 | 197.263 | 51.8914 | 0.9601 | 5 | 1 | 24 | 60.5 |
CC12CCN1S(=O)(=O)C1OC2C1O | CC12CCN1S(=O)(=O)C1OC2C1O | true | CC1C2CC1C1(C)CCC1C2(C)C | O=S1(=O)C2CC(O2)C2CCN21 | 205.235 | 43.3156 | -1.12 | 4 | 1 | 24 | 66.84 |
CC1C(O)C1(N(C)C(N)=S)C(N)=N | CC1C(O)C1(C(=N)N)N(C)C(N)=S | false | CC(C)C(C)C1(C(C)C)C(C)C1C | C1CC1 | 202.283 | 54.3643 | -1.15283 | 3 | 4 | 27 | 99.36 |
CC1CC2ON=COC=C2S1(=O)=O | CC1CC2ON=COC=C2S1(=O)=O | true | CC1CC2CCCCCC2C1(C)C | O=S1(=O)CCC2ON=COC=C21 | 203.219 | 45.5318 | 0.3935 | 5 | 0 | 22 | 64.96 |
O=C1C=CCC11CN2N=CSC2=N1 | O=C1C=CCC12CN1N=CSC1=N2 | false | CC1CCCC12CC1CCCC1C2 | O=C1C=CCC12CN1N=CSC1=N2 | 193.231 | 51.719 | 0.6159 | 5 | 0 | 20 | 45.03 |
CN1C(=O)CCC(NC1=S)C(C)=O | CC(=O)C1CCC(=O)N(C)C(=S)N1 | false | CC(C)C1CCC(C)C(C)C(C)C1 | O=C1CCCNC(=S)N1 | 200.263 | 52.2067 | 0.0707 | 3 | 1 | 25 | 49.41 |
OS(=O)(=O)CC1CN1N(C=N)C=O | N=CN(C=O)N1CC1CS(=O)(=O)O | false | CCC(CC)C1CC1CC(C)(C)C | C1CN1 | 207.211 | 43.5963 | -1.46113 | 5 | 2 | 22 | 101.54 |
CCC1=C(C=C(S1)C=CO)C(C)C | CCc1sc(C=CO)cc1C(C)C | false | CCCC1CC(CC)C(C(C)C)C1 | c1ccsc1 | 196.315 | 59.4488 | 3.9626 | 2 | 1 | 29 | 20.23 |
COC(C=C)C1=CC2=C(OC=N2)S1 | C=CC(OC)c1cc2ncoc2s1 | false | CCC(CC)C1CC2CCCC2C1 | c1nc2ccsc2o1 | 195.243 | 51.833 | 2.7628 | 4 | 0 | 22 | 35.26 |
CC(=C)C(N)CNC1=C(C)N=CS1 | C=C(C)C(N)CNc1scnc1C | false | CC(C)C(C)CCC1CCCC1C | c1cscn1 | 197.307 | 58.1301 | 1.76682 | 4 | 2 | 28 | 50.94 |
CC1(C)CC1(C)N1SC(=O)OC1=N | CC1(C)CC1(C)n1sc(=O)oc1=N | false | CC1CC(C)C(C2(C)CC2(C)C)C1 | N=c1oc(=O)sn1C1CC1 | 200.263 | 48.7457 | 1.12737 | 5 | 1 | 25 | 58.99 |
CC1=NC2=C(S1)C1C(O)C2C1C=C | C=CC1C2c3nc(C)sc3C1C2O | false | CCC1C2C(C)C1C1CC(C)CC12 | c1nc2c(s1)C1CC2C1 | 193.271 | 52.0268 | 1.80902 | 3 | 1 | 24 | 33.12 |
CC12CC(COC1)N1C(=O)SC=C21 | CC12COCC(C1)n1c2csc1=O | false | CC1CCC2C1C1CCCC2(C)C1 | O=c1scc2n1C1COCC2C1 | 197.259 | 50.404 | 1.1425 | 4 | 0 | 24 | 31.23 |
CC=CC1=NN2C(CS2(=O)=O)CC1 | CC=CC1=NN2C(CC1)CS2(=O)=O | false | CCCC1CCC2CC(C)(C)C2C1 | O=S1(=O)CC2CCC=NN21 | 200.263 | 50.8968 | 0.7263 | 3 | 0 | 25 | 49.74 |
CC(N)(CO)CC(N)C1=CC=NS1 | CC(N)(CO)CC(N)c1ccns1 | false | CCC(C)(C)CC(C)C1CCCC1 | c1cnsc1 | 201.295 | 53.3376 | 0.2427 | 5 | 3 | 28 | 85.16 |
NC1=C(OC2COC2C#N)SC=N1 | N#CC1OCC1Oc1scnc1N | false | CCC1CCC1CC1CCCC1C | c1ncc(OC2COC2)s1 | 197.219 | 46.2954 | 0.39508 | 6 | 1 | 20 | 81.16 |
CC=C(C(C)C#C)N1CCNC1=S | C#CC(C)C(=CC)N1CCNC1=S | false | CCC(C)C(CC)C1CCCC1C | S=C1NCCN1 | 194.303 | 59.0607 | 1.3496 | 1 | 1 | 27 | 15.27 |
CC=CCOC1CN(C=O)S1(=O)=O | CC=CCOC1CN(C=O)S1(=O)=O | true | CCCCCC1CC(CC)C1(C)C | O=S1(=O)CCN1 | 205.235 | 46.2438 | -0.293 | 4 | 0 | 24 | 63.68 |
COCC1NC(=S)NNCC11CN1 | COCC1NC(=S)NNCC12CN2 | false | CCCC1CC(C)CCCC12CC2 | S=C1NCC2(CNN1)CN2 | 202.283 | 53.2698 | -1.6743 | 4 | 4 | 27 | 67.26 |
CC(C)OC1=NS(=O)(=O)CCN1C | CC(C)OC1=NS(=O)(=O)CCN1C | true | CC(C)CC1CC(C)(C)CCC1C | O=S1(=O)CCNC=N1 | 206.267 | 50.0728 | 0.0426 | 4 | 0 | 27 | 58.97 |
NCC1NCCONS(=O)(=O)C1O | NCC1NCCONS(=O)(=O)C1O | true | CCC1CCCCCC(C)(C)C1C | O=S1(=O)CCNCCON1 | 211.243 | 44.8594 | -2.9137 | 6 | 4 | 26 | 113.68 |
CC=CS(=O)(=O)C(C)C(=O)C(C)O | CC=CS(=O)(=O)C(C)C(=O)C(C)O | true | CCCC(C)(C)C(C)C(C)C(C)C | 206.263 | 49.8836 | 0.2732 | 4 | 1 | 27 | 71.44 | |
NS(=O)(=O)NC1(CC1)C(C#N)C#N | N#CC(C#N)C1(NS(N)(=O)=O)CC1 | false | CCC(CC)C1(CC(C)(C)C)CC1 | C1CC1 | 200.223 | 42.9239 | -1.02454 | 4 | 2 | 21 | 119.77 |
CC1=CCN=CN2CS(=O)(=O)CC12 | CC1=CCN=CN2CS(=O)(=O)CC12 | true | CC1CCCCC2CC(C)(C)CC12 | O=S1(=O)CC2C=CCN=CN2C1 | 200.263 | 51.3968 | 0.0311 | 4 | 0 | 25 | 49.74 |
NCCC1=NOC(C#CCO)=C1Cl | NCCc1noc(C#CCO)c1Cl | false | CCCCC1CCC(CCC)C1C | c1cnoc1 | 200.625 | 48.2352 | 0.173 | 4 | 2 | 22 | 72.28 |
NC1=CSC2=C1NC1(COC1)C2O | Nc1csc2c1NC1(COC1)C2O | false | CC1CCC2C1CC1(CCC1)C2C | c1cc2c(s1)CC1(COC1)N2 | 198.247 | 50.8639 | 0.5582 | 5 | 3 | 23 | 67.51 |
NN1SC(CC(=C)NC=N)=CC1=O | C=C(Cc1cc(=O)n(N)s1)NC=N | false | CCCC(C)CC1CC(C)C(C)C1 | O=c1ccs[nH]1 | 198.251 | 53.4928 | -0.12353 | 5 | 3 | 23 | 83.9 |
NC1CCN=C2SNC(C#C1)=C2N | NC1=C2C#CC(N)CCN=C1SN2 | false | CC1CCCC2CCC(CC1)C2C | C1#CC2=CC(=NCCC1)SN2 | 194.263 | 54.6105 | -0.459 | 5 | 3 | 23 | 76.43 |
CN(C)CC1=CN(N)C(=S)NCC1 | CN(C)CC1=CN(N)C(=S)NCC1 | true | CC(C)CC1CCCC(C)C(C)C1 | S=C1NC=CCCN1 | 200.311 | 57.8811 | -0.1142 | 3 | 2 | 29 | 44.53 |
CCCOCC1CC1C1=NN=NS1 | CCCOCC1CC1c1nnns1 | false | CCCCCC1CC1C1CCCC1 | C1CC1c1nnns1 | 199.279 | 49.662 | 1.4632 | 5 | 0 | 26 | 47.9 |
NS(=O)(=O)C1OC2CN=CNC2=C1 | NS(=O)(=O)C1C=C2NC=NCC2O1 | false | CC(C)(C)C1CC2CCCCC2C1 | C1=NCC2OCC=C2N1 | 203.223 | 46.3459 | -1.4848 | 5 | 2 | 22 | 93.78 |
C=CCC1CC1C1=C(SC=N1)C#N | C=CCC1CC1c1ncsc1C#N | false | CCCC1CC1C1CCCC1CC | c1nc(C2CC2)cs1 | 190.271 | 52.491 | 2.69438 | 3 | 0 | 23 | 36.68 |
CC1OCCC(=C)OC2=NC1=CS2 | C=C1CCOC(C)c2csc(n2)O1 | false | CC1CCCC(C)C2CCC(C1)C2 | C=C1CCOCc2csc(n2)O1 | 197.259 | 50.866 | 2.5169 | 4 | 0 | 24 | 31.35 |
NN=C1C(CCCO)=COS1(=O)=O | NN=C1C(CCCO)=COS1(=O)=O | true | CCCCC1CCC(C)(C)C1CC | N=C1C=COS1(=O)=O | 206.223 | 46.03 | -0.725 | 6 | 2 | 23 | 101.98 |
CC(C)C1=C(Cl)C(OC=C1)=NN=C | C=NN=c1occc(C(C)C)c1Cl | false | CCCC1CCCC(C(C)C)C1C | N=c1cccco1 | 198.653 | 52.919 | 2.5727 | 3 | 0 | 24 | 37.86 |
CN=C1NOC2=C(C=CS2)N(C)N1 | CN=c1[nH]oc2sccc2n(C)[nH]1 | false | CCC1CCC2CCCC2C(C)C1 | N=c1[nH][nH]c2ccsc2o[nH]1 | 198.251 | 50.8784 | 1.1439 | 4 | 2 | 23 | 62.01 |
CC1CC(CN1)=CC1=CSN=C1C | Cc1nscc1C=C1CNC(C)C1 | false | CC1CCC(CC2CCCC2C)C1 | C(=C1CCNC1)c1cnsc1 | 194.303 | 56.9097 | 2.21672 | 3 | 1 | 27 | 24.92 |
CC1C2C=CC(NS2(=O)=O)C1(C)C | CC1C2C=CC(NS2(=O)=O)C1(C)C | true | CC1C2CCC(CC2(C)C)C1(C)C | O=S1(=O)NC2C=CC1CC2 | 201.291 | 51.7165 | 0.8887 | 2 | 1 | 28 | 46.17 |
CCS(=O)(=O)C#CC(NN=C)C#N | C=NNC(C#N)C#CS(=O)(=O)CC | false | CCCC(CC)CCC(C)(C)CC | 199.235 | 49.3225 | -0.52062 | 5 | 1 | 22 | 82.32 | |
O=CN1N=CC2OS(=O)(=O)NCC12 | O=CN1N=CC2OS(=O)(=O)NCC21 | false | CCC1CCC2CC(C)(C)CCC12 | O=S1(=O)NCC2NN=CC2O1 | 205.195 | 41.9785 | -1.954 | 5 | 1 | 20 | 88.07 |
CC1=C(CC(N)=N)SC(CN)=C1O | Cc1c(CC(=N)N)sc(CN)c1O | false | CCC1CC(CC(C)C)C(C)C1C | c1ccsc1 | 199.279 | 54.2303 | 0.69929 | 4 | 4 | 26 | 96.12 |
CN1CC2CC2COC2=CC1=CS2 | CN1CC2CC2COc2cc1cs2 | false | CC1CC2CC2CCC2CCC1C2 | c1sc2cc1NCC1CC1CO2 | 195.287 | 54.681 | 2.2128 | 3 | 0 | 26 | 12.47 |
CC(CO)(OCC(N)=N)S(N)(=O)=O | CC(CO)(OCC(=N)N)S(N)(=O)=O | false | CCC(C)(CCC(C)C)C(C)(C)C | 211.243 | 46.4641 | -2.06403 | 5 | 4 | 26 | 139.49 | |
OC1CCC(=C1)C(=O)C1=NSC=C1 | O=C(C1=CC(O)CC1)c1ccsn1 | false | CC1CCC(C(C)C2CCCC2)C1 | O=C(C1=CCCC1)c1ccsn1 | 195.243 | 49.7683 | 1.4069 | 4 | 1 | 22 | 50.19 |
NC(=S)NC1=CCOC2CNN=C12 | NC(=S)NC1=CCOC2CNN=C12 | true | CC(C)CC1CCCC2CCCC21 | C1=CC2=NNCC2OC1 | 198.251 | 53.1818 | -0.9385 | 4 | 3 | 23 | 71.67 |
NC1=NC(O)=C2C=CC(Cl)=C(N)N12 | Nc1nc(O)c2ccc(Cl)c(N)n12 | false | CC1CCC2C(C)CC(C)C2C1C | c1ccn2cncc2c1 | 198.613 | 50.6916 | 0.8577 | 5 | 3 | 20 | 89.57 |
NC(=N)C1=NSC(C#C)=C1C1CC1 | C#Cc1snc(C(=N)N)c1C1CC1 | false | CCC1CCC(C(C)C)C1C1CC1 | c1nscc1C1CC1 | 191.259 | 53.0401 | 1.28587 | 3 | 2 | 22 | 62.76 |
CCC1(CO)NC(=S)N(C)CC=C1 | CCC1(CO)C=CCN(C)C(=S)N1 | false | CCC1(CC)CCCC(C)C(C)C1 | S=C1NCC=CCN1 | 200.307 | 57.6115 | 0.5036 | 2 | 2 | 29 | 35.5 |
CCC(=O)NOC(C)C1=NC=NS1 | CCC(=O)NOC(C)c1ncns1 | false | CCC(C)CCC(C)C1CCCC1 | c1ncsn1 | 201.251 | 47.8427 | 1.0569 | 5 | 1 | 24 | 64.11 |
COC1=CC2=C(CC3CC13)SC=N2 | COC1=Cc2ncsc2CC2CC12 | false | CCC1CC2CCCC2CC2CC12 | C1=CC2CC2Cc2scnc21 | 193.271 | 52.401 | 2.3226 | 3 | 0 | 24 | 22.12 |
CC(C(O)C1=C(N)SC=N1)C1CO1 | CC(C1CO1)C(O)c1ncsc1N | false | CC1CCCC1C(C)C(C)C1CC1 | c1nc(CCC2CO2)cs1 | 200.263 | 50.3902 | 0.7936 | 5 | 2 | 25 | 71.67 |
COC(=CC(N)S(=O)(=O)OC)C#C | C#CC(=CC(N)S(=O)(=O)OC)OC | false | CCC(CC)CC(C)C(C)(C)CC | 205.235 | 47.8292 | -0.5891 | 5 | 1 | 24 | 78.62 | |
CCC#CC=CN1C=CCS1(=O)=O | CCC#CC=CN1C=CCS1(=O)=O | true | CCCCCCC1CCCC1(C)C | O=S1(=O)CC=CN1 | 197.259 | 51.9728 | 1.0726 | 2 | 0 | 24 | 37.38 |
CCNC(=S)N1NC=C(CN)C1=O | CCNC(=S)n1[nH]cc(CN)c1=O | false | CCCC(C)C1CCC(CC)C1C | O=c1cc[nH][nH]1 | 200.267 | 54.6168 | -0.6224 | 4 | 3 | 25 | 75.84 |
ClC1=C2N(CC3NC23C2CO2)C=C1 | Clc1ccn2c1C1(C3CO3)NC1C2 | false | CC1CCC2CC3CC3(C3CC3)C12 | c1cc2n(c1)CC1NC21C1CO1 | 196.637 | 47.7837 | 0.721 | 3 | 1 | 22 | 39.4 |
CCN1CCNS(=O)(=O)N(C)C1=S | CCN1CCNS(=O)(=O)N(C)C1=S | true | CCC1CCCC(C)(C)C(C)C1C | O=S1(=O)NCCNC(=S)N1 | 223.323 | 54.5305 | -0.627 | 3 | 1 | 26 | 52.65 |
CCCC1N(CC#C)C2=CSC=C12 | C#CCN1c2cscc2C1CCC | false | CCCC1C(CCC)C2CCCC12 | c1scc2c1CN2 | 191.299 | 58.147 | 3.0425 | 2 | 0 | 26 | 3.24 |
C=C1NC(=S)NCC2(CC=O)CC12 | C=C1NC(=S)NCC2(CC=O)CC12 | true | CCCC12CCC(C)CC(C)C1C2 | C=C1NC(=S)NCC2CC12 | 196.275 | 54.0974 | 0.5731 | 2 | 2 | 25 | 41.13 |
CC=C(CO)N(CC(C)N)C(N)=S | CC=C(CO)N(CC(C)N)C(N)=S | true | CCC(CC)C(CC(C)C)C(C)C | 203.311 | 57.9836 | -0.2247 | 3 | 3 | 30 | 75.51 | |
OC1CC1(O)CC=CS(=O)(=O)C=O | O=CS(=O)(=O)C=CCC1(O)CC1O | false | CCC(C)(C)CCCC1(C)CC1C | C1CC1 | 206.219 | 45.0009 | -1.0091 | 5 | 2 | 23 | 91.67 |
OCC(=C)C(=N)N1C=CSC1=NO | C=C(CO)C(=N)n1ccsc1=NO | false | CCC(C)C(C)C1CCCC1CC | N=c1[nH]ccs1 | 199.235 | 49.009 | 0.21337 | 6 | 3 | 22 | 81.6 |
O=S1(=O)NCC2=C1CC(CC#N)N2 | N#CCC1CC2=C(CNS2(=O)=O)N1 | false | CCCC1CC2CCC(C)(C)C2C1 | O=S1(=O)NCC2=C1CCN2 | 199.235 | 45.7192 | -0.59342 | 4 | 2 | 22 | 81.99 |
CC1C2=COC(=O)N2C2=C1SC=C2 | CC1c2sccc2-n2c1coc2=O | false | CC1CCC2C(C)C3CCCC3C12 | O=c1occ2n1-c1ccsc1C2 | 193.227 | 49.699 | 1.9572 | 4 | 0 | 20 | 35.14 |
C=CC1=CC=NN1S(=O)(=O)CC=O | C=Cc1ccnn1S(=O)(=O)CC=O | false | CCCC(C)(C)C1CCCC1CC | c1cn[nH]c1 | 200.219 | 47.5668 | -0.0971 | 5 | 0 | 21 | 69.03 |
CCC1=CSC(C#N)=C1N1CCC1 | CCc1csc(C#N)c1N1CCC1 | false | CCC1CCC(CC)C1C1CCC1 | c1cc(N2CCC2)cs1 | 192.287 | 55.242 | 2.39228 | 3 | 0 | 25 | 27.03 |
OC1=CC2=C(NCC3CC3C2=O)S1 | O=C1c2cc(O)sc2NCC2CC12 | false | CC1CC2CCC3CC3C(C)C2C1 | O=C1c2ccsc2NCC2CC12 | 195.243 | 50.401 | 1.698 | 4 | 2 | 22 | 49.33 |
COS(=O)(=O)C(C(N)=N)C1(N)CC1 | COS(=O)(=O)C(C(=N)N)C1(N)CC1 | false | CCC(C)(C)C(C(C)C)C1(C)CC1 | C1CC1 | 207.255 | 47.7833 | -1.24153 | 5 | 3 | 26 | 119.26 |
CC1ON2C(=CC(Cl)=C2O)C2CC12 | CC1On2c(cc(Cl)c2O)C2CC12 | false | CC1CC2C(CC(C)C3CC32)C1C | c1cc2n(c1)OCC1CC21 | 199.637 | 47.9968 | 1.7813 | 3 | 1 | 23 | 34.39 |
NC(=N)C1(O)CN2C(=O)SC=C2C1 | N=C(N)C1(O)Cc2csc(=O)n2C1 | false | CC1CCC2CC(C)(C(C)C)CC12 | O=c1scc2n1CCC2 | 199.235 | 49.1469 | -0.86703 | 5 | 3 | 22 | 92.1 |
N=C1NCC2=C(CC3CO3)SC=C12 | N=C1NCc2c1csc2CC1CO1 | false | CC1CCC2C(CC3CC3)CCC12 | N=C1NCc2c1csc2CC1CO1 | 194.259 | 51.4314 | 1.11797 | 3 | 2 | 23 | 48.41 |
NC1CC2C(CCC3=C2N=NS3)=C1 | NC1C=C2CCc3snnc3C2C1 | false | CC1CC2CCC3CCCC3C2C1 | C1=C2CCc3snnc3C2CC1 | 193.275 | 51.6464 | 1.2253 | 4 | 1 | 24 | 51.8 |
CS(=O)(=O)NC1=CC(=O)N(O1)N=C | C=Nn1oc(NS(C)(=O)=O)cc1=O | false | CCC1CC(CC(C)(C)C)CC1C | O=c1cco[nH]1 | 205.195 | 46.3815 | -0.7235 | 6 | 1 | 20 | 93.67 |
CNC(=S)NC1=NNCC1C(C)O | CNC(=S)NC1=NNCC1C(C)O | true | CCC(C)CC1CCCC1C(C)C | C1=NNCC1 | 202.283 | 55.4019 | -1.006 | 4 | 4 | 27 | 68.68 |
CC(C(O)C1CO1)=C1CNC(=S)N1 | CC(=C1CNC(=S)N1)C(O)C1CO1 | false | CC1CCC(C(C)C(C)C2CC2)C1 | S=C1NCC(=CCC2CO2)N1 | 200.263 | 52.1832 | -0.5022 | 3 | 3 | 25 | 56.82 |
CC#CC12CC1N=C1SC(O)=CN21 | CC#CC12CC1N=C1SC(O)=CN12 | false | CCCC12CC1CC1CC(C)CC12 | C1=CN2C(=NC3CC32)S1 | 192.243 | 52.1628 | 1.2961 | 4 | 1 | 21 | 35.83 |
CC1C(CNC(N)=S)C1(C)C=NN | CC1C(CNC(N)=S)C1(C)C=NN | true | CCCC1(C)C(C)C1CCC(C)C | C1CC1 | 200.311 | 58.2285 | 0.0363 | 3 | 3 | 29 | 76.43 |
COC=C1CCN(NC(N)=S)C1C | COC=C1CCN(NC(N)=S)C1C | true | CCCC1CCC(CC(C)C)C1C | C=C1CCNC1 | 201.295 | 55.7981 | 0.3591 | 3 | 2 | 28 | 50.52 |
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