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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
NN=CC1CN2CC2C2=CSC=C12 | NN=CC1CN2CC2c2cscc21 | false | CCCC1CC2CC2C2CCCC12 | c1scc2c1CCN1CC21 | 193.275 | 54.0534 | 1.1465 | 4 | 1 | 24 | 41.39 |
NN1C(=S)NC=CC11CON=CC1 | NN1C(=S)NC=CC12CC=NOC2 | false | CC1CCCC2(CCCCC2)C1C | S=C1NC=CC2(CC=NOC2)N1 | 198.251 | 52.6921 | -0.2912 | 4 | 2 | 23 | 62.88 |
CC1(C)C2CN(C=C)S(=O)(=O)CC12 | C=CN1CC2C(CS1(=O)=O)C2(C)C | false | CCC1CC2C(CC1(C)C)C2(C)C | O=S1(=O)CC2CC2CN1 | 201.291 | 51.4508 | 1.0475 | 2 | 0 | 28 | 37.38 |
CCNC1=C(C)C(=O)SN1OC=C | C=COn1sc(=O)c(C)c1NCC | false | CCCC1CC(C)C(C)C1CCC | O=c1cc[nH]s1 | 200.263 | 54.2567 | 1.22212 | 5 | 1 | 25 | 43.26 |
O=S1(=O)CC2=CN1CCNCC#C2 | O=S1(=O)CC2=CN1CCNCC#C2 | true | CC1(C)CC2CCCCCCC1C2 | O=S1(=O)CC2=CN1CCNCC#C2 | 198.247 | 49.2215 | -0.8777 | 3 | 1 | 23 | 49.41 |
S=C1NOC2C3C4COC2C4C3N1 | S=C1NOC2C3OCC4C3C(N1)C42 | false | CC1CCC2C3CCC4C2C(C1)C34 | S=C1NOC2C3OCC4C3C(N1)C42 | 198.247 | 47.7404 | -0.5925 | 3 | 2 | 23 | 42.52 |
COC1=NC(CNC=O)=C(S1)C=O | COc1nc(CNC=O)c(C=O)s1 | false | CCCCC1CC(CC)CC1CC | c1cscn1 | 200.219 | 46.9572 | 0.2102 | 5 | 1 | 21 | 68.29 |
CC1=C2C=CSC2=CN1S(N)(=O)=O | Cc1c2ccsc2cn1S(N)(=O)=O | false | CC1C2CCCC2CC1C(C)(C)C | c1cc2c[nH]cc2s1 | 216.287 | 53.0572 | 1.06282 | 4 | 1 | 21 | 65.09 |
CC1=C(OC2CC2CN)SC(N)=C1 | Cc1cc(N)sc1OC1CC1CN | false | CCC1CC1CC1CC(C)CC1C | c1csc(OC2CC2)c1 | 198.291 | 55.0458 | 1.36472 | 4 | 2 | 27 | 61.27 |
CC1C2N=C(N)C3NC2C1S3(=O)=O | CC1C2N=C(N)C3NC2C1S3(=O)=O | true | CC1CC2C(C)C3C2CC1C3(C)C | O=S1(=O)C2C=NC3CC1C3N2 | 201.251 | 47.9939 | -1.5432 | 5 | 2 | 24 | 84.55 |
NCC(O)C1C=CC2=C(O)SC=C12 | NCC(O)C1C=Cc2c1csc2O | false | CCC(C)C1CCC2C(C)CCC12 | C1=Cc2cscc2C1 | 197.259 | 52.82 | 0.8837 | 4 | 3 | 24 | 66.48 |
CC1COS(=O)(=O)C(CC2CO2)N1 | CC1COS(=O)(=O)C(CC2CO2)N1 | true | CC1CCC(C)(C)C(CC2CC2)C1 | O=S1(=O)OCCNC1CC1CO1 | 207.251 | 45.6145 | -0.5605 | 5 | 1 | 26 | 67.93 |
NCC1=C(C=C)N=C(S1)C(O)CO | C=Cc1nc(C(O)CO)sc1CN | false | CCC(C)C1CC(CC)C(CC)C1 | c1cscn1 | 200.263 | 52.142 | 0.2705 | 5 | 3 | 25 | 79.37 |
OCCN1C=CC2=NSC(CO)=C12 | OCCn1ccc2nsc(CO)c21 | false | CCCC1CCC2CCC(CC)C12 | c1cc2nscc2[nH]1 | 198.247 | 50.6186 | 0.5824 | 5 | 2 | 23 | 58.28 |
O=CC12CC(=O)C1S(=O)(=O)CC2=O | O=CC12CC(=O)C1S(=O)(=O)CC2=O | true | CCC12CC(C)C1C(C)(C)CC2C | O=C1CS(=O)(=O)C2C(=O)CC12 | 202.187 | 40.7028 | -1.4894 | 5 | 0 | 19 | 85.35 |
NC(=N)C1C2CC(C2)C2=C1SN=C2 | N=C(N)C1c2sncc2C2CC1C2 | false | CC(C)C1C2CC(C2)C2CCCC21 | c1nsc2c1C1CC(C2)C1 | 193.275 | 52.2341 | 1.66987 | 3 | 2 | 24 | 62.76 |
CCN1SC2=C(NCCC2O)C1=O | CCn1sc2c(c1=O)NCCC2O | false | CCC1CC2C(C)CCCC2C1C | O=c1[nH]sc2c1NCCC2 | 200.263 | 52.3195 | 0.7787 | 5 | 2 | 25 | 54.26 |
CC1CC(N)C=NN1C(=S)NC=O | CC1CC(N)C=NN1C(=S)NC=O | true | CCCC(C)C1CCC(C)CC1C | C1=NNCCC1 | 200.267 | 54.1831 | -0.5754 | 4 | 2 | 25 | 70.72 |
CCN(C=O)C1=NSN=C1CNC | CCN(C=O)c1nsnc1CNC | false | CCCC1CCCC1C(CC)CC | c1cnsn1 | 200.267 | 51.7567 | 0.2402 | 5 | 1 | 25 | 58.12 |
NC(=S)N1C(CO)CN=C1CC=O | NC(=S)N1C(CC=O)=NCC1CO | false | CCCC1CCC(CC)C1C(C)C | C1=NCCN1 | 201.251 | 52.4812 | -1.106 | 4 | 2 | 24 | 78.92 |
CC1C(=C)C=CC11CC1S(N)(=O)=O | C=C1C=CC2(CC2S(N)(=O)=O)C1C | false | CC1CCC2(CC2C(C)(C)C)C1C | C=C1C=CC2(CC2)C1 | 199.275 | 51.3892 | 0.7957 | 2 | 1 | 26 | 60.16 |
CN(C)S(=O)(=O)C12CC1C=CC2O | CN(C)S(=O)(=O)C12CC1C=CC2O | true | CC(C)C(C)(C)C12CC1CCC2C | C1=CC2CC2C1 | 203.263 | 48.5916 | -0.4328 | 3 | 1 | 26 | 57.61 |
CCC#CC1COC2=C(N1)SN=N2 | CCC#CC1COc2nnsc2N1 | false | CCCCC1CCC2CCCC2C1 | C1COc2nnsc2N1 | 195.247 | 50.8817 | 1.1244 | 5 | 1 | 22 | 47.04 |
CN1SC2=C(OC3=C2COC3)C1=O | Cn1sc2c3c(oc2c1=O)COC3 | false | CC1CC2C3CCCC3CC2C1C | O=c1[nH]sc2c3c(oc12)COC3 | 197.215 | 47.825 | 1.2232 | 5 | 0 | 20 | 44.37 |
CN1C2CC2C2(CS(N)(=O)=O)CC12 | CN1C2CC2C2(CS(N)(=O)=O)CC12 | true | CC1C2CC2C2(CC(C)(C)C)CC12 | C1C2NC3CC3C12 | 202.279 | 48.4702 | -0.6325 | 3 | 1 | 27 | 63.4 |
O=C1NS(=O)(=O)C=CC2CCON12 | O=C1NS(=O)(=O)C=CC2CCON12 | true | CC1CC(C)(C)CCC2CCCC12 | O=C1NS(=O)(=O)C=CC2CCON12 | 204.207 | 42.7875 | -0.441 | 4 | 1 | 21 | 75.71 |
C=C1OC=NNC(=S)N1CC1CO1 | C=C1OC=NNC(=S)N1CC1CO1 | true | CC1CCCCC(C)C1CC1CC1 | C=C1OC=NNC(=S)N1CC1CO1 | 199.235 | 50.8967 | 0.0064 | 4 | 1 | 22 | 49.39 |
O=S1(=O)C2CC3OCC1C=NOC23 | O=S1(=O)C2C=NOC3C(CC31)OC2 | false | CC1(C)C2CCCC3C(CC2)CC31 | O=S1(=O)C2C=NOC3C(CC31)OC2 | 203.219 | 44.2178 | -0.6745 | 5 | 0 | 22 | 64.96 |
COC1(CNN=C2SNC=C12)C#N | COC1(C#N)CNN=C2SNC=C21 | false | CCC1(CC)CCCC2CCCC21 | C1=C2CCNN=C2SN1 | 196.235 | 49.6004 | -0.05282 | 6 | 2 | 21 | 69.44 |
O=C1NCCS(=O)(=O)COC=NN1 | O=C1NCCS(=O)(=O)COC=NN1 | true | CC1CCCCCC(C)(C)CCC1 | O=C1NCCS(=O)(=O)COC=NN1 | 207.211 | 44.7652 | -1.3686 | 5 | 2 | 22 | 96.86 |
CC1C(=O)C2C(O)C1(O)CS2(=O)=O | CC1C(=O)C2C(O)C1(O)CS2(=O)=O | true | CC1C2C(C)C(C)(CC2(C)C)C1C | O=C1CC2CC1S(=O)(=O)C2 | 206.219 | 42.7024 | -1.9058 | 5 | 2 | 23 | 91.67 |
N=CN1CC2(OCC1S2(=O)=O)C=O | N=CN1CC2(C=O)OCC1S2(=O)=O | false | CCC1CC2(CC)CCC1C2(C)C | O=S1(=O)C2COC1CN2 | 204.207 | 42.9445 | -1.42463 | 5 | 1 | 21 | 87.53 |
CC#CC=C(C)N(N)C(=S)NC=O | CC#CC=C(C)N(N)C(=S)NC=O | true | CCCCC(C)C(C)C(C)CCC | 197.263 | 55.0311 | 0.1201 | 3 | 2 | 24 | 58.36 | |
CC1NC(OC2=CN=CS2)=NC1=N | CC1NC(Oc2cncs2)=NC1=N | false | CC1CC(CC2CCCC2)CC1C | N=C1CNC(Oc2cncs2)=N1 | 196.235 | 50.5014 | 0.84687 | 5 | 2 | 21 | 70.36 |
NC1=CN(SC1=O)C1CCOCC1 | Nc1cn(C2CCOCC2)sc1=O | false | CC1CC(C2CCCCC2)CC1C | O=c1ccn(C2CCOCC2)s1 | 200.263 | 52.0814 | 0.8435 | 5 | 1 | 25 | 57.25 |
NN=C(CCC=C)C1=CC(=O)NS1 | C=CCCC(=NN)c1cc(=O)[nH]s1 | false | CCCCC(CC)C1CCC(C)C1 | O=c1ccs[nH]1 | 197.263 | 55.0951 | 1.0654 | 4 | 2 | 24 | 71.24 |
CON1C=C(CC=C)C2=C1N=NS2 | C=CCc1cn(OC)c2nnsc12 | false | CCCC1CC(CC)C2CCCC12 | c1cc2snnc2[nH]1 | 195.247 | 51.81 | 1.2797 | 5 | 0 | 22 | 39.94 |
CC1(CN1)C=CC1=C(O)C(O)=CS1 | CC1(C=Cc2scc(O)c2O)CN1 | false | CC1CCC(CCC2(C)CC2)C1C | C(=CC1CN1)c1cccs1 | 197.259 | 53.0903 | 1.5344 | 4 | 3 | 24 | 62.4 |
C=CC(=O)C1=CSN2C(=N)NN=C12 | C=CC(=O)c1csn2c(=N)[nH]nc12 | false | CCC(C)C1CCC2C(C)CCC12 | N=c1[nH]nc2ccsn12 | 194.219 | 47.8019 | 0.57207 | 5 | 2 | 19 | 74.01 |
C=C1CCC2CCC12C1=NC=NS1 | C=C1CCC2CCC12c1ncns1 | false | CC1CCC2CCC12C1CCCC1 | C=C1CCC2CCC12c1ncns1 | 192.287 | 52.685 | 2.5359 | 3 | 0 | 25 | 25.78 |
CCC1CC=CC2=C(Cl)C(=O)NN12 | CCC1CC=Cc2c(Cl)c(=O)[nH]n21 | false | CCC1CCCC2C(C)C(C)CC12 | O=c1cc2n([nH]1)CCC=C2 | 198.653 | 53.0417 | 2.1978 | 2 | 1 | 24 | 37.79 |
COC(NC(=C)C1=CSC=C1)=NC | C=C(NC(=NC)OC)c1ccsc1 | false | CCC(CC)CC(C)C1CCCC1 | c1ccsc1 | 196.275 | 56.8567 | 1.9406 | 3 | 1 | 25 | 33.62 |
CC(O)=CC1=C(Cl)C=C(S1)C(N)=O | CC(O)=Cc1sc(C(N)=O)cc1Cl | false | CC(C)CC1CC(C(C)C)CC1C | c1ccsc1 | 217.677 | 54.1267 | 2.4192 | 3 | 2 | 21 | 63.32 |
CCC1C2C3OCC3C1(O)S2(=O)=O | CCC1C2C3OCC3C1(O)S2(=O)=O | true | CCC1C2C3CCC3C1(C)C2(C)C | O=S1(=O)C2CC1C1OCC12 | 204.247 | 44.6686 | -0.4732 | 4 | 1 | 25 | 63.6 |
NCCC=CC1=NS(=O)(=O)NC1=O | NCCC=CC1=NS(=O)(=O)NC1=O | true | CCCCCC1CC(C)(C)CC1C | O=C1C=NS(=O)(=O)N1 | 203.223 | 47.3089 | -1.293 | 4 | 2 | 22 | 101.62 |
NC1CS(=O)(=O)NOCC1N1CC1 | NC1CS(=O)(=O)NOCC1N1CC1 | true | CC1CC(C)(C)CCCC1C1CC1 | O=S1(=O)CCC(N2CC2)CON1 | 207.255 | 46.2109 | -2.1375 | 5 | 2 | 26 | 84.43 |
COCC12OC3C(CO1)C3S2(=O)=O | COCC12OCC3C(O1)C3S2(=O)=O | false | CCCC12CCC3C(C1)C3C2(C)C | O=S1(=O)C2OCC3C(O2)C31 | 206.219 | 41.6298 | -0.8712 | 5 | 0 | 23 | 61.83 |
OC12COCC1NC(=S)N(C2)N=C | C=NN1CC2(O)COCC2NC1=S | false | CCC1CC2(C)CCCC2CC1C | S=C1NCC2COCC2N1 | 201.251 | 51.5455 | -1.078 | 4 | 2 | 24 | 57.09 |
CC1C(C)(C)N=CN(C)NS1(=O)=O | CC1C(C)(C)N=CN(C)NS1(=O)=O | true | CC1CCC(C)(C)C(C)C(C)(C)C1 | O=S1(=O)CCN=CNN1 | 205.283 | 51.8515 | -0.0384 | 4 | 1 | 28 | 61.77 |
CCOC(C)S(=O)(=O)C1=CN=NO1 | CCOC(C)S(=O)(=O)c1cnno1 | false | CCCC(C)C(C)(C)C1CCCC1 | c1conn1 | 206.223 | 42.5718 | 0.2258 | 6 | 0 | 23 | 82.29 |
CC(N)C1=C2C=CC(Cl)=CC2=CN1 | CC(N)c1[nH]cc2cc(Cl)ccc12 | false | CC1CCC2C(CCC2C(C)C)C1 | c1ccc2c[nH]cc2c1 | 194.665 | 55.9111 | 2.841 | 1 | 2 | 24 | 41.81 |
NC(=N)C1=CC(C(=C)O1)S(N)(=O)=O | C=C1OC(C(=N)N)=CC1S(N)(=O)=O | false | CC(C)C1CC(C)C(C(C)(C)C)C1 | C=C1CC=CO1 | 203.223 | 47.1173 | -0.99273 | 4 | 3 | 22 | 119.26 |
NC1=NC2=C(S1)C1CC(C=C1)C=C2 | Nc1nc2c(s1)C1C=CC(C=C2)C1 | false | CC1CC2CCC3CCC(C3)C2C1 | C1=CC2C=CC(C2)c2scnc21 | 190.271 | 55.5484 | 2.4118 | 3 | 1 | 23 | 38.91 |
CC1NC2=NSN=C2CC=C1C=O | CC1Nc2nsnc2CC=C1C=O | false | CCC1CCC2CCCC2CC1C | C1=CCc2nsnc2NC1 | 195.247 | 50.8447 | 1.0199 | 5 | 1 | 22 | 54.88 |
CC1C2C(CS1(=O)=O)N2C(C)(C)C | CC1C2C(CS1(=O)=O)N2C(C)(C)C | true | CC1C2C(CC1(C)C)C2C(C)(C)C | O=S1(=O)CC2NC2C1 | 203.307 | 52.4168 | 0.6546 | 3 | 0 | 30 | 37.15 |
CCC1=NSC(C#CC(C)C)=C1Cl | CCc1nsc(C#CC(C)C)c1Cl | false | CCC1CCC(CCC(C)C)C1C | c1cnsc1 | 213.733 | 58.218 | 3.3664 | 2 | 0 | 25 | 12.89 |
C=C1OC(=O)C2=C3C=CSN3C=C12 | C=C1OC(=O)c2c1cn1sccc21 | false | CC1CC(C)C2C1CC1CCCC12 | C=C1OC(=O)c2c1cn1sccc21 | 191.211 | 49.7235 | 2.1419 | 4 | 0 | 18 | 30.71 |
OC1C2CC3=C(SN=N3)C2NC1=O | O=C1NC2c3snnc3CC2C1O | false | CC1CC2C3CCCC3CC2C1C | O=C1CC2Cc3nnsc3C2N1 | 197.219 | 43.9935 | -0.7578 | 5 | 2 | 20 | 75.11 |
NC(=S)N1C=C2C=NC=C(O)C2=C1 | NC(=S)n1cc2cncc(O)c2c1 | false | CC(C)C1CC2CCCC(C)C2C1 | c1cc2c[nH]cc2cn1 | 193.231 | 53.5812 | 0.8336 | 4 | 2 | 20 | 64.07 |
CC(C)(C)C1=C(N)S(=O)(=O)NC1=O | CC(C)(C)C1=C(N)S(=O)(=O)NC1=O | true | CC1CC(C)(C)C(C)C1C(C)(C)C | O=C1C=CS(=O)(=O)N1 | 204.251 | 47.7309 | -0.3376 | 4 | 2 | 25 | 89.26 |
NCC=CNS(=O)(=O)C(=C)N=CN | C=C(N=CN)S(=O)(=O)NC=CCN | false | CCCCCC(C)(C)C(C)CCC | 204.255 | 52.0693 | -1.1636 | 4 | 3 | 25 | 110.57 | |
O=C1OC2C3CC(CS2(=O)=O)NC13 | O=C1OC2C3CC(CS2(=O)=O)NC13 | true | CC1CC2C3CC(CC13)CC2(C)C | O=C1OC2C3CC(CS2(=O)=O)NC13 | 203.219 | 42.4855 | -1.3556 | 5 | 1 | 22 | 72.47 |
C=CCC(=N)N1CC2CC2NC1=S | C=CCC(=N)N1CC2CC2NC1=S | true | CCCC(C)C1CC2CC2CC1C | S=C1NCC2CC2N1 | 195.291 | 56.8754 | 1.11837 | 2 | 2 | 26 | 39.12 |
NC1=CC(=N)N(S1)C(=C)C=CC#N | C=C(C=CC#N)n1sc(N)cc1=N | false | CCCCC(C)C1CC(C)CC1C | N=c1ccs[nH]1 | 192.247 | 52.6591 | 1.16175 | 5 | 2 | 21 | 78.59 |
OCC#CC1CN2C1CN(O)C2=S | OCC#CC1CN2C(=S)N(O)CC12 | false | CCCCC1CC2C(C)C(C)CC12 | S=C1NCC2CCN12 | 198.247 | 49.9363 | -0.7278 | 3 | 2 | 23 | 46.94 |
O=C1CCC#CC2=CSC(N2)=NC1 | O=C1CCC#CC2=CSC(=NC1)N2 | false | CC1CCCCC2CCC(CC1)C2 | O=C1CCC#CC2=CSC(=NC1)N2 | 192.243 | 53.1287 | 0.8865 | 4 | 1 | 21 | 41.46 |
CC1=CC(=N)N(S1)N=CC1CC1N | Cc1cc(=N)n(N=CC2CC2N)s1 | false | CC1CC(C)C(CCC2CC2C)C1 | N=c1ccsn1N=CC1CC1 | 196.279 | 52.8731 | 0.51859 | 5 | 2 | 25 | 67.16 |
CC=C1OS(=O)(=O)C2NC2C(C)=C1 | CC=C1C=C(C)C2NC2S(=O)(=O)O1 | false | CCC1CC(C)C2CC2C(C)(C)C1 | C=C1C=CC2NC2S(=O)(=O)O1 | 201.247 | 48.2305 | 0.4944 | 4 | 1 | 24 | 65.31 |
O=COC1C=NN=CCCS1(=O)=O | O=COC1C=NN=CCCS1(=O)=O | true | CCCC1CCCCCCC1(C)C | O=S1(=O)CC=NN=CCC1 | 204.207 | 46.3248 | -0.6394 | 6 | 0 | 21 | 85.16 |
CCCCC1=C(C(C)C)C(O)=CS1 | CCCCc1scc(O)c1C(C)C | false | CCCCC1CCC(C)C1C(C)C | c1ccsc1 | 198.331 | 58.6848 | 3.9197 | 2 | 1 | 31 | 20.23 |
CC1(OC1C1COC1)C1=CN=CS1 | CC1(c2cncs2)OC1C1COC1 | false | CC1(C2CCCC2)CC1C1CCC1 | c1ncc(C2OC2C2COC2)s1 | 197.259 | 48.648 | 1.4035 | 4 | 0 | 24 | 34.65 |
CC1CCCCC2=C1SC(O2)=NO | CC1CCCCc2oc(=NO)sc21 | false | CCC1CC2CCCCC(C)C2C1 | N=c1oc2c(s1)CCCCC2 | 199.275 | 49.9045 | 2.4609 | 4 | 1 | 26 | 45.73 |
OC1CC(=C)OC2=CSC=C2C1=C | C=C1CC(O)C(=C)c2cscc2O1 | false | CC1CC(C)C(C)C2CCCC2C1 | C=C1CCC(=C)c2cscc2O1 | 194.255 | 53.7448 | 2.4184 | 3 | 1 | 23 | 29.46 |
CC1C2NC2C2=C1C(CC=O)=CS2 | CC1c2c(CC=O)csc2C2NC12 | false | CCCC1CCC2C3CC3C(C)C12 | c1cc2c(s1)C1NC1C2 | 193.271 | 52.1667 | 1.6195 | 3 | 1 | 24 | 39.01 |
CN(CCO)C(N)=C(C)S(N)(=O)=O | CC(=C(N)N(C)CCO)S(N)(=O)=O | false | CCCC(C)C(C)C(C)C(C)(C)C | 209.271 | 49.7104 | -1.6533 | 5 | 3 | 28 | 109.65 | |
CCN=C1N=C(N)C=CC(Cl)=C1O | CCN=c1nc(N)ccc(Cl)c1O | false | CCCC1CC(C)CCC(C)C1C | N=c1cccccn1 | 199.641 | 51.4282 | 0.9434 | 4 | 2 | 23 | 71.5 |
CC(N)COC1=CC(C)=CC(Cl)=C1 | Cc1cc(Cl)cc(OCC(C)N)c1 | false | CC(C)CCC1CC(C)CC(C)C1 | c1ccccc1 | 199.681 | 55.3334 | 2.37442 | 2 | 1 | 27 | 35.25 |
COC1=C(SC2=C1N=NN2O)C=C | C=Cc1sc2c(nnn2O)c1OC | false | CCC1CC2C(C)CCC2C1CC | c1cc2nn[nH]c2s1 | 197.219 | 49.2325 | 1.3817 | 6 | 1 | 20 | 60.17 |
CC1NC(C=CC#N)C2=CSC=C12 | CC1NC(C=CC#N)c2cscc21 | false | CCCCC1CC(C)C2CCCC12 | c1scc2c1CNC2 | 190.271 | 53.3637 | 2.53318 | 3 | 1 | 23 | 35.82 |
CCCC1(NC1CN)S(=O)(=O)NO | CCCC1(S(=O)(=O)NO)NC1CN | false | CCCC1(C(C)(C)CC)CC1CC | C1CN1 | 209.271 | 47.4591 | -1.2781 | 5 | 4 | 28 | 114.36 |
CN1C=CC(CON=C)=CNC1=S | C=NOCC1=CNC(=S)N(C)C=C1 | false | CCCCC1CCC(C)C(C)CC1 | S=C1NC=CC=CN1 | 197.263 | 56.2207 | 0.8361 | 3 | 1 | 24 | 36.86 |
NCC=C1CC(NC(N)=S)C(=C)O1 | C=C1OC(=CCN)CC1NC(N)=S | false | CCCC1CC(C)C(CC(C)C)C1 | C=C1CCC(=C)O1 | 199.279 | 55.6885 | -0.0352 | 3 | 3 | 26 | 73.3 |
CC(C=NO)C1CN2C=C(Cl)C=C12 | CC(C=NO)C1Cn2cc(Cl)cc21 | false | CCCC(C)C1CC2CC(C)CC21 | c1cc2n(c1)CC2 | 198.653 | 51.6255 | 2.3348 | 3 | 1 | 24 | 37.52 |
CN1CC(=C(O)C=C)C2=CSN=C12 | C=CC(O)=C1CN(C)c2nscc21 | false | CCC(C)C1CC(C)C2CCCC21 | C=C1CNc2nscc21 | 194.259 | 55.1298 | 2.048 | 4 | 1 | 23 | 36.36 |
COC(CCONC(N)=S)C(C)N | COC(CCONC(N)=S)C(C)N | true | CCC(CCCCC(C)C)C(C)C | 207.299 | 54.9365 | -0.4965 | 4 | 3 | 30 | 82.53 | |
CC=CC12CC(C1)(OC2)S(O)(=O)=O | CC=CC12COC(S(=O)(=O)O)(C1)C2 | false | CCCC12CCC(C(C)(C)C)(C1)C2 | C1OC2CC1C2 | 204.247 | 46.7126 | 0.957 | 3 | 1 | 25 | 63.6 |
NN1C(=CC2=C1C=CS2)C(O)C#C | C#CC(O)c1cc2sccc2n1N | false | CCC(C)C1CC2CCCC2C1C | c1cc2sccc2[nH]1 | 192.243 | 53.7582 | 1.0832 | 4 | 2 | 21 | 51.18 |
CN1CC(CN)=CC2=C1C(O)=CS2 | CN1CC(CN)=Cc2scc(O)c21 | false | CCC1CC(C)C2C(C)CCC2C1 | C1=Cc2sccc2NC1 | 196.275 | 56.2852 | 1.2456 | 4 | 2 | 25 | 49.49 |
CCNC(=S)N(N)C(=N)C1CCC1 | CCNC(=S)N(N)C(=N)C1CCC1 | true | CCCC(C)C(C)C(C)C1CCC1 | C1CCC1 | 200.311 | 57.3688 | 0.83387 | 3 | 3 | 29 | 65.14 |
CC1CC(C)S(=O)(=O)C1=NN=CN | CC1CC(C)S(=O)(=O)C1=NN=CN | true | CCCCC1C(C)CC(C)C1(C)C | N=C1CCCS1(=O)=O | 203.267 | 52.2772 | 0.13 | 4 | 1 | 26 | 84.88 |
CC12OC=C(C1C2O)S(=O)(=O)C=O | CC12OC=C(S(=O)(=O)C=O)C1C2O | false | CCC(C)(C)C1CCC2(C)C(C)C12 | C1=CC2CC2O1 | 204.203 | 42.7401 | -0.7876 | 5 | 1 | 21 | 80.67 |
CC1(CC2OC1OCS2(=O)=O)C#N | CC1(C#N)CC2OC1OCS2(=O)=O | false | CCC1(C)CC2CC1CCC2(C)C | O=S1(=O)COC2CCC1O2 | 203.219 | 41.8698 | -0.00872 | 5 | 0 | 22 | 76.39 |
CNC1=NC(CN)=C(C)C(Cl)=C1O | CNc1nc(CN)c(C)c(Cl)c1O | false | CCC1CC(CC)C(C)C(C)C1C | c1ccncc1 | 201.657 | 53.0869 | 1.24942 | 4 | 3 | 25 | 71.17 |
N=C1NC=C(CC2CNNC2=O)S1 | N=c1[nH]cc(CC2CNNC2=O)s1 | false | CC1CCC(CC2CCCC2C)C1 | N=c1[nH]cc(CC2CNNC2=O)s1 | 198.251 | 47.8638 | -0.65123 | 4 | 4 | 23 | 80.77 |
CCCC(=C)C#CCC1=NSC=C1 | C=C(C#CCc1ccsn1)CCC | false | CCCC(C)CCCC1CCCC1 | c1cnsc1 | 191.299 | 57.642 | 3.0453 | 2 | 0 | 26 | 12.89 |
N=C1SN=C2C3NCC(C#C)C3N12 | C#CC1CNC2c3nsc(=N)n3C12 | false | CCC1CCC2C3CCC(C)C3C12 | N=c1snc2n1C1CCNC21 | 192.247 | 48.0624 | -0.12753 | 5 | 2 | 21 | 53.7 |
CC1(NC2=NSC=C12)C(N)CCO | CC1(C(N)CCO)Nc2nscc21 | false | CCCC(C)C1(C)CC2CCCC21 | c1snc2c1CN2 | 199.279 | 52.7669 | 0.4935 | 5 | 3 | 26 | 71.17 |
CN1CC(N)C=CC2=C1SN=C2N | CN1CC(N)C=Cc2c(N)nsc21 | false | CC1CCC2C(C)CCC2C(C)C1 | C1=Cc2cnsc2NCC1 | 196.279 | 56.8058 | 0.5156 | 5 | 2 | 25 | 68.17 |
CC1C2(C)NC(C(=C)C2O)S1(=O)=O | C=C1C(O)C2(C)NC1S(=O)(=O)C2C | false | CC1C2CC(C)(C1C)C(C)C2(C)C | C=C1CC2CS(=O)(=O)C1N2 | 203.263 | 48.8573 | -0.5916 | 4 | 2 | 26 | 66.4 |
N1C2C3C=CC(OC4=C1N=NS4)C23 | C1=CC2C3Nc4nnsc4OC1C23 | false | C1CC2CC3CCC4C(CC2C1)C34 | C1=CC2C3Nc4nnsc4OC1C23 | 193.231 | 47.8557 | 0.8954 | 5 | 1 | 20 | 47.04 |
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