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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCN(C1C(O)C1(N)C#C)C(N)=S | C#CC1(N)C(O)C1N(CC)C(N)=S | false | CCC(C(C)C)C1C(C)C1(C)CC | C1CC1 | 199.279 | 54.7116 | -1.3743 | 3 | 3 | 26 | 75.51 |
CC12CNN(C(N)=S)C(=C)C1CN2 | C=C1C2CNC2(C)CNN1C(N)=S | false | CC(C)C1CCC2(C)CCC2C1C | C=C1NNCC2NCC12 | 198.295 | 55.6648 | -0.458 | 3 | 3 | 27 | 53.32 |
CC1=NN2CC(C2=C1)C1=CSC=N1 | Cc1cc2n(n1)CC2c1cscn1 | false | CC1CC2CC(C3CCCC3)C2C1 | c1cc2n(n1)CC2c1cscn1 | 191.259 | 50.921 | 1.79352 | 4 | 0 | 22 | 30.71 |
C1C2C3=CNN=C3N1C1=C2SC=N1 | c1nc2c(s1)C1CN2c2n[nH]cc21 | false | C1CC2C(C1)C1CC2C2CCCC21 | c1nc2c(s1)C1CN2c2n[nH]cc21 | 190.231 | 49.5507 | 1.4632 | 4 | 1 | 19 | 44.81 |
N=C1SN=C(C2CCC2)N1CC#N | N#CCn1c(C2CCC2)nsc1=N | false | CCCC1C(C)CCC1C1CCC1 | N=c1[nH]c(C2CCC2)ns1 | 194.263 | 48.1637 | 1.21515 | 5 | 1 | 23 | 65.46 |
C#CC1OC=CC1CC1=NN=NS1 | C#CC1OC=CC1Cc1nnns1 | false | CCC1CCCC1CC1CCCC1 | C1=CC(Cc2nnns2)CO1 | 193.231 | 47.744 | 0.6375 | 5 | 0 | 20 | 47.9 |
CC1(C)CC2CCCNC(=S)N2O1 | CC1(C)CC2CCCNC(=S)N2O1 | true | CC1CCCCC2CC(C)(C)CC12 | S=C1NCCCC2CCON12 | 200.307 | 55.2427 | 1.4392 | 2 | 1 | 29 | 24.5 |
OC1CNC2=C(CC=CC1)SC=C2 | OC1CC=CCc2sccc2NC1 | false | CC1CCCCC2CCCC2CC1 | C1=CCc2sccc2NCCC1 | 195.287 | 56.2765 | 2.0233 | 3 | 2 | 26 | 32.26 |
CC1N2C(CN(O)C2=S)C1(C)C=C | C=CC1(C)C(C)N2C(=S)N(O)CC21 | false | CCC1(C)C(C)C2C(C)C(C)CC21 | S=C1NCC2CCN12 | 198.291 | 54.4835 | 1.2411 | 2 | 1 | 27 | 26.71 |
CCC1=C(OCO1)C1=NC(O)=CS1 | CCC1=C(c2nc(O)cs2)OCO1 | false | CCC1CCCC1C1CCC(C)C1 | C1=C(c2nccs2)OCO1 | 199.231 | 48.0268 | 1.9316 | 5 | 1 | 22 | 51.58 |
C=C1CON2C(CS2(=O)=O)CC1=C | C=C1CON2C(CC1=C)CS2(=O)=O | false | CC1CCC2C(CC1C)CC2(C)C | C=C1CON2C(CC1=C)CS2(=O)=O | 201.247 | 48.2628 | 0.4481 | 3 | 0 | 24 | 46.61 |
CC1(OC=O)C2CCC2OS1(=O)=O | CC1(OC=O)C2CCC2OS1(=O)=O | true | CCCC1(C)C2CCC2CC1(C)C | O=S1(=O)CC2CCC2O1 | 206.219 | 42.0708 | 0.0142 | 5 | 0 | 23 | 69.67 |
CCC1=CCC2=NSC(=O)N2C=C1 | CCC1=CCc2nsc(=O)n2C=C1 | false | CCC1CCC2CCC(C)C2CC1 | O=c1snc2n1C=CC=CC2 | 194.259 | 53.782 | 1.668 | 4 | 0 | 23 | 34.89 |
CC=C1CC2(O)CC(C2)NS1(=O)=O | CC=C1CC2(O)CC(C2)NS1(=O)=O | true | CCC1CC2(C)CC(C2)CC1(C)C | C=C1CC2CC(C2)NS1(=O)=O | 203.263 | 48.4013 | 0.1068 | 3 | 2 | 26 | 66.4 |
CC#CC(=NOCS(N)(=O)=O)C#N | CC#CC(C#N)=NOCS(N)(=O)=O | false | CCCC(CC)CCCC(C)(C)C | 201.207 | 45.5572 | -0.84812 | 5 | 1 | 20 | 105.54 | |
CN(O)C=NS(=O)(=O)C1OC1(C)C | CN(O)C=NS(=O)(=O)C1OC1(C)C | true | CC(C)CCC(C)(C)C1CC1(C)C | C1CO1 | 208.239 | 45.9133 | -0.1996 | 4 | 1 | 25 | 82.5 |
O=C1CC2=NSC(=C12)C1=COC=C1 | O=C1Cc2nsc(-c3ccoc3)c21 | false | CC1CC2CCC(C3CCCC3)C12 | O=C1Cc2nsc(-c3ccoc3)c21 | 191.211 | 47.8505 | 2.1419 | 4 | 0 | 18 | 43.1 |
C=C1C2OC(C=C2)C1C1=NN=CS1 | C=C1C2C=CC(O2)C1c1nncs1 | false | CC1C2CCC(C2)C1C1CCCC1 | C=C1C2C=CC(O2)C1c1nncs1 | 192.243 | 49.591 | 1.5151 | 4 | 0 | 21 | 35.01 |
CC(CN)CC=NN1C=CSC1=O | CC(CN)CC=Nn1ccsc1=O | false | CCC(C)CCCC1CCCC1C | O=c1[nH]ccs1 | 199.279 | 55.3044 | 0.7286 | 5 | 1 | 26 | 60.38 |
CC(C1=NNCC=C1)S(=O)(=O)NO | CC(C1=NNCC=C1)S(=O)(=O)NO | true | CCC(C)(C)C(C)C1CCCCC1 | C1=CCNN=C1 | 205.239 | 47.8817 | -0.8011 | 5 | 3 | 24 | 90.79 |
COCOC1CC1S(=O)(=O)COC | COCOC1CC1S(=O)(=O)COC | true | CCCCC1CC1C(C)(C)CCC | C1CC1 | 210.251 | 45.9498 | -0.2335 | 5 | 0 | 27 | 61.83 |
CC1=CCNCC#CC2=C1SN=C2 | CC1=CCNCC#Cc2cnsc21 | false | CC1CCCCCCC2CCCC12 | C1#Cc2cnsc2C=CCNC1 | 190.271 | 55.5127 | 1.5011 | 3 | 1 | 23 | 24.92 |
CC1=CN(OC1C1COC1)C(N)=S | CC1=CN(C(N)=S)OC1C1COC1 | false | CC(C)C1CC(C)C(C2CCC2)C1 | C1=CC(C2COC2)ON1 | 200.263 | 51.5634 | 0.396 | 3 | 1 | 25 | 47.72 |
CN=CN(C(N)=S)C1=CCCNC1 | CN=CN(C(N)=S)C1=CCCNC1 | true | CCCC(C(C)C)C1CCCCC1 | C1=CCNCC1 | 198.295 | 58.6101 | 0.0673 | 3 | 2 | 27 | 53.65 |
CC1(N)CC2CC1C1CN1C(=S)N2 | CC1(N)CC2CC1C1CN1C(=S)N2 | true | CC1CC2CC(C3CC13)C(C)(C)C2 | S=C1NC2CCC(C2)C2CN12 | 197.307 | 55.3321 | 0.0547 | 2 | 2 | 28 | 41.06 |
CCN1C(C=O)C(NC1=S)=NC=O | CCN1C(=S)NC(=NC=O)C1C=O | false | CCCC1CC(C)C(CC)C1CC | N=C1CNC(=S)N1 | 199.235 | 51.4647 | -0.6812 | 3 | 1 | 22 | 61.77 |
CON=CC1=C2OC=CC2=C(C)S1 | CON=Cc1sc(C)c2ccoc12 | false | CCCCC1CC(C)C2CCCC12 | c1cc2cscc2o1 | 195.243 | 53.431 | 2.78302 | 4 | 0 | 22 | 34.73 |
CCC1=CS(=O)(=O)C(C)C(=O)OC1 | CCC1=CS(=O)(=O)C(C)C(=O)OC1 | true | CCC1CCC(C)C(C)C(C)(C)C1 | O=C1CS(=O)(=O)C=CCO1 | 204.247 | 47.7148 | 0.6404 | 4 | 0 | 25 | 60.44 |
CC(=C)CCC1=CSC(C=NN)=C1 | C=C(C)CCc1csc(C=NN)c1 | false | CCCC1CCC(CCC(C)C)C1 | c1ccsc1 | 194.303 | 59.2354 | 2.5494 | 3 | 1 | 27 | 38.38 |
O=C1C2NC1C=CS(=O)(=O)OC=C2 | O=C1C2C=COS(=O)(=O)C=CC1N2 | false | CC1C2CCCC(C)(C)CCC1C2 | O=C1C2C=COS(=O)(=O)C=CC1N2 | 201.203 | 44.0035 | -0.7167 | 5 | 1 | 20 | 72.47 |
OC12CC1NC(=S)NOC2C1CN1 | OC12CC1NC(=S)NOC2C1CN1 | true | CC1CCC(C2CC2)C2(C)CC2C1 | S=C1NOC(C2CN2)C2CC2N1 | 201.251 | 48.8879 | -1.7605 | 4 | 4 | 24 | 75.46 |
CC1(CC1)OC1=NSN(C=C)C1=O | C=Cn1snc(OC2(C)CC2)c1=O | false | CCC1CCC(CC2(C)CC2)C1C | O=c1[nH]snc1OC1CC1 | 198.247 | 51.028 | 1.3366 | 5 | 0 | 23 | 44.12 |
CNC1CCCC1C1=NNC(=O)S1 | CNC1CCCC1c1n[nH]c(=O)s1 | false | CCC1CCCC1C1CCC(C)C1 | O=c1[nH]nc(C2CCCC2)s1 | 199.279 | 52.1744 | 0.6869 | 4 | 2 | 26 | 57.78 |
O=S1(=O)CC23CCC2NN=C3C=C1 | O=S1(=O)C=CC2=NNC3CCC23C1 | false | CC1(C)CCC2CCC3CCC23C1 | O=S1(=O)C=CC2=NNC3CCC23C1 | 198.247 | 48.9525 | 0.0365 | 4 | 1 | 23 | 58.53 |
N=C1NSC(=O)N1C1=CCC=CC1 | N=c1[nH]sc(=O)n1C1=CCC=CC1 | false | CC1CCC(C)C1C1CCCCC1 | N=c1[nH]sc(=O)n1C1=CCC=CC1 | 195.247 | 51.4314 | 0.90827 | 4 | 2 | 22 | 61.64 |
CC1=NOC2(CCOC2)S(=O)(=O)C1 | CC1=NOC2(CCOC2)S(=O)(=O)C1 | true | CC1CCC2(CCCC2)C(C)(C)C1 | O=S1(=O)CC=NOC12CCOC2 | 205.235 | 46.1478 | -0.0761 | 5 | 0 | 24 | 64.96 |
CC=CC1=C(C=CS1)C1=CCOC1 | CC=Cc1sccc1C1=CCOC1 | false | CCCC1CCCC1C1CCCC1 | C1=C(c2ccsc2)COC1 | 192.283 | 57.823 | 3.1948 | 2 | 0 | 25 | 9.23 |
CN=CN=C1NC(C)=C(S1)C(C)O | CN=CN=c1[nH]c(C)c(C(C)O)s1 | false | CCCCC1CC(C)C(C(C)C)C1 | N=c1[nH]ccs1 | 199.279 | 54.0195 | 0.99672 | 3 | 2 | 26 | 60.74 |
C=C(CNCC#N)OC1=CSN=C1 | C=C(CNCC#N)Oc1cnsc1 | false | CCCCCC(C)CC1CCCC1 | c1cnsc1 | 195.247 | 50.3647 | 1.14878 | 5 | 1 | 22 | 57.94 |
CC1CNC2=C(OS(=O)(=O)C12)C#N | CC1CNC2=C(C#N)OS(=O)(=O)C21 | false | CCC1CC(C)(C)C2C(C)CCC12 | O=S1(=O)OC=C2NCCC21 | 200.219 | 43.5985 | -0.31052 | 5 | 1 | 21 | 79.19 |
C1NC2C1CCC=CC1=NC=C2S1 | C1=Cc2ncc(s2)C2NCC2CC1 | false | C1CCC2CCC2C2CCC(C1)C2 | C1=Cc2ncc(s2)C2NCC2CC1 | 192.287 | 54.6157 | 2.2106 | 3 | 1 | 25 | 24.92 |
COC12CC(NS1(=O)=O)C(N)C2N | COC12CC(NS1(=O)=O)C(N)C2N | true | CCC12CC(CC1(C)C)C(C)C2C | O=S1(=O)NC2CCC1C2 | 207.255 | 46.1513 | -2.311 | 5 | 3 | 26 | 107.44 |
CC1C2ON(C1C(C)=NO2)C(N)=S | CC1=NOC2ON(C(N)=S)C1C2C | false | CC(C)C1CC2CCC(C)C1C2C | C1=NOC2CC1NO2 | 201.251 | 50.6434 | 0.2141 | 4 | 1 | 24 | 60.08 |
CC1CC2CC1(CN(C)C(N)=S)C2 | CC1CC2CC1(CN(C)C(N)=S)C2 | true | CC(C)C(C)CC12CC(CC1C)C2 | C1CC2CC1C2 | 198.335 | 58.3534 | 1.598 | 1 | 1 | 31 | 29.26 |
CNC1C(O)CON=C(N)S1(=O)=O | CNC1C(O)CON=C(N)S1(=O)=O | true | CCC1C(C)CCCC(C)C1(C)C | O=S1(=O)C=NOCCC1 | 209.227 | 45.3487 | -2.4325 | 7 | 3 | 24 | 114.01 |
CC1C=CCC2(NC(=S)NC12)C=O | CC1C=CCC2(C=O)NC(=S)NC12 | false | CCC12CCCC(C)C1CC(C)C2 | S=C1NC2CC=CCC2N1 | 196.275 | 54.3734 | 0.3664 | 2 | 2 | 25 | 41.13 |
CC1=CSC(CN)=C1C1OCCO1 | Cc1csc(CN)c1C1OCCO1 | false | CCC1CCC(C)C1C1CCCC1 | c1cc(C2OCCO2)cs1 | 199.275 | 51.5924 | 1.56062 | 4 | 1 | 26 | 44.48 |
CCCC1NCC11CNC(=S)NO1 | CCCC1NCC12CNC(=S)NO2 | false | CCCC1CCC12CCC(C)CC2 | S=C1NCC2(CNC2)ON1 | 201.295 | 54.2511 | -0.0936 | 3 | 3 | 28 | 45.32 |
O=CCC1=NC(NC=CC#N)=NS1 | N#CC=CNc1nsc(CC=O)n1 | false | CCCCCC1CCC(CCC)C1 | c1ncsn1 | 194.219 | 48.0527 | 0.72868 | 6 | 1 | 19 | 78.67 |
CN1OC2CC3C(C2)C3(N)S1(=O)=O | CN1OC2CC3C(C2)C3(N)S1(=O)=O | true | CC1CC2CC3C(C2)C3(C)C1(C)C | O=S1(=O)NOC2CC3C(C2)C31 | 204.251 | 44.6882 | -0.7434 | 4 | 1 | 25 | 72.63 |
CON(C1C(C)C1C#C)C(=S)NO | C#CC1C(C)C1N(OC)C(=S)NO | false | CCC(C)C(CC)C1C(C)C1CC | C1CC1 | 200.263 | 51.6432 | 0.3812 | 3 | 2 | 25 | 44.73 |
OC(=O)C=C1C2CC(C2)OS1(=O)=O | O=C(O)C=C1C2CC(C2)OS1(=O)=O | false | CC(C)CC1C2CC(C2)CC1(C)C | C=C1C2CC(C2)OS1(=O)=O | 204.203 | 42.2356 | 0.0935 | 4 | 1 | 21 | 80.67 |
CCC1OC1C=CC1=CC(C)=NS1 | CCC1OC1C=Cc1cc(C)ns1 | false | CCC1CC1CCC1CCC(C)C1 | C(=CC1CO1)c1ccns1 | 195.287 | 54.837 | 2.64212 | 3 | 0 | 26 | 25.42 |
NC1=CSC=C1CCCC1CCO1 | Nc1cscc1CCCC1CCO1 | false | CC1CCCC1CCCC1CCC1 | c1cc(CCCC2CCO2)cs1 | 197.303 | 56.0264 | 2.4419 | 3 | 1 | 28 | 35.25 |
CC(=O)N1C(=N)SC(CCN)=C1C | CC(=O)n1c(C)c(CCN)sc1=N | false | CCCC1CC(C)C(C(C)C)C1C | N=c1[nH]ccs1 | 199.279 | 51.9596 | 0.49879 | 5 | 2 | 26 | 71.87 |
CC1C2OC2C2=C(NC(=O)S2)N1C | CC1C2OC2c2sc(=O)[nH]c2N1C | false | CC1CC2C(C)C(C)C3CC3C2C1 | O=c1[nH]c2c(s1)C1OC1CN2 | 198.247 | 50.4187 | 0.7146 | 4 | 1 | 23 | 48.63 |
COC=C1COS(=O)(=O)N1C=CC | CC=CN1C(=COC)COS1(=O)=O | false | CCCC1CCC(C)(C)C1CCC | C=C1COS(=O)(=O)N1 | 205.235 | 46.6168 | 0.5848 | 4 | 0 | 24 | 55.84 |
O=S1(=O)NC2=CCCCNN=C1N2 | O=S1(=O)NC2=CCCCNN=C1N2 | true | CC1(C)CC2CCCCCCC1C2 | O=S1(=O)NC2=CCCCNN=C1N2 | 202.239 | 47.9459 | -0.9952 | 5 | 3 | 23 | 82.59 |
NC1=COC(C2NC3CC2C3)=C1Cl | Nc1coc(C2NC3CC2C3)c1Cl | false | CC1CCC(C2CC3CC2C3)C1C | c1coc(C2NC3CC2C3)c1 | 198.653 | 50.5191 | 1.9381 | 3 | 2 | 24 | 51.19 |
CC(=C)CN(N)C(=S)N1CCN=C1 | C=C(C)CN(N)C(=S)N1C=NCC1 | false | CC(C)CC(C)C(C)C1CCCC1 | C1=NCCN1 | 198.295 | 58.3704 | 0.367 | 3 | 1 | 27 | 44.86 |
CCC1(CC(C1)C=O)S(=O)(=O)CO | CCC1(S(=O)(=O)CO)CC(C=O)C1 | false | CCC1CC(CC)(C(C)(C)CC)C1 | C1CCC1 | 206.263 | 47.8156 | 0.1087 | 4 | 1 | 27 | 71.44 |
CC12C(O)C1CNC1CS(=O)(=O)C21 | CC12C(O)C1CNC1CS(=O)(=O)C12 | false | CC1C2CCC3CC(C)(C)C3C12C | O=S1(=O)CC2NCC3CC3C21 | 203.263 | 46.9693 | -1.2478 | 4 | 2 | 26 | 66.4 |
CC1=CCC(CO)S(=O)(=O)N1N=C | C=NN1C(C)=CCC(CO)S1(=O)=O | false | CCC1CCC(C)C(CC)C1(C)C | O=S1(=O)CCC=CN1 | 204.251 | 49.5556 | -0.0978 | 4 | 1 | 25 | 69.97 |
CC1=CSC(=C1)C1OC(C#C)C1N | C#CC1OC(c2cc(C)cs2)C1N | false | CCC1CC(C2CCC(C)C2)C1C | c1csc(C2CCO2)c1 | 193.271 | 53.4784 | 1.45692 | 3 | 1 | 24 | 35.25 |
C1C=CC(=N1)N1CC2=C(C1)N=CS2 | C1=CC(N2Cc3ncsc3C2)=NC1 | false | C1CCC(C2CC3CCCC3C2)C1 | C1=CC(N2Cc3ncsc3C2)=NC1 | 191.259 | 52.803 | 1.427 | 4 | 0 | 22 | 28.49 |
OC1=C2NNC(=NCC2=CS1)C#N | N#CC1=NCc2csc(O)c2NN1 | false | CCC1CCC2CCC(C)C2CC1 | C1=NCc2cscc2NN1 | 194.219 | 49.4942 | 0.80588 | 6 | 3 | 19 | 80.44 |
NC(=O)NC1=COC2=C1C=C(O)S2 | NC(=O)Nc1coc2sc(O)cc12 | false | CC(C)CC1CCC2CC(C)CC12 | c1cc2ccsc2o1 | 198.203 | 48.9619 | 1.6905 | 4 | 3 | 19 | 88.49 |
CC1OC2=NSC(CO)=C2C1(C)N | CC1Oc2nsc(CO)c2C1(C)N | false | CCC1CCC2CC(C)C(C)(C)C12 | c1snc2c1CCO2 | 200.263 | 49.6662 | 0.5902 | 5 | 2 | 25 | 68.37 |
CC(N)CN(C1CCC1O)C(N)=S | CC(N)CN(C(N)=S)C1CCC1O | false | CC(C)CC(C(C)C)C1CCC1C | C1CCC1 | 203.311 | 56.1696 | -0.5975 | 3 | 3 | 30 | 75.51 |
CC(N1CC2=CSC=C12)C(=C)C=C | C=CC(=C)C(C)N1Cc2cscc21 | false | CCC(C)C(C)C1CC2CCCC21 | c1scc2c1CN2 | 191.299 | 59.301 | 3.1988 | 2 | 0 | 26 | 3.24 |
CNCC1(CN1)S(=O)(=O)C(=O)C#N | CNCC1(S(=O)(=O)C(=O)C#N)CN1 | false | CCCC1(C(C)(C)C(C)CC)CC1 | C1CN1 | 203.223 | 44.2002 | -2.02972 | 6 | 2 | 22 | 108.97 |
C1C=CC2=C(SC=N2)C2=C1C=NN2 | C1=Cc2ncsc2-c2[nH]ncc2C1 | false | C1CC2CCCC2C2CCCC2C1 | C1=Cc2ncsc2-c2[nH]ncc2C1 | 189.243 | 52.4337 | 2.1025 | 3 | 1 | 20 | 41.57 |
CC1C(C2=NSC=C12)C1=NC=CS1 | CC1c2csnc2C1c1nccs1 | false | CC1C2CCCC2C1C1CCCC1 | c1csc(C2Cc3csnc32)n1 | 208.311 | 54.486 | 2.8486 | 4 | 0 | 21 | 25.78 |
O=CC1=CC2CNC(=S)NN=C2C1 | O=CC1=CC2CNC(=S)NN=C2C1 | true | CCC1CC2CCC(C)CCC2C1 | S=C1NCC2C=CCC2=NN1 | 195.247 | 53.4254 | -0.0347 | 3 | 2 | 22 | 53.49 |
CC(C(=O)S(O)(=O)=O)C1(O)CCC1 | CC(C(=O)S(=O)(=O)O)C1(O)CCC1 | false | CC(C(C)C1(C)CCC1)C(C)(C)C | C1CCC1 | 208.235 | 44.5204 | -0.0481 | 4 | 2 | 25 | 91.67 |
C=C1C2CC2S(=O)(=O)C2CC12C=O | C=C1C2CC2S(=O)(=O)C2CC12C=O | true | CCC12CC1C(C)(C)C1CC1C2C | C=C1C2CC2S(=O)(=O)C2CC12 | 198.243 | 46.8568 | 0.3171 | 3 | 0 | 23 | 51.21 |
ON1N=NC2=C(C=C(S2)C=C)C1=O | C=Cc1cc2c(=O)n(O)nnc2s1 | false | CCC1CC2CCC(C)C(C)C2C1 | O=c1[nH]nnc2sccc12 | 195.203 | 48.9505 | 0.7333 | 6 | 1 | 18 | 68.01 |
NC1CC2CC1(N)S(=O)(=O)NNC2 | NC1CC2CNNS(=O)(=O)C1(N)C2 | false | CC1CC2CCCC(C)(C)C1(C)C2 | O=S1(=O)NNCC2CCC1C2 | 206.271 | 47.676 | -2.1837 | 5 | 4 | 27 | 110.24 |
CC1(O)C(NCC#N)C1S(C)(=O)=O | CC1(O)C(NCC#N)C1S(C)(=O)=O | true | CCCCC1C(C(C)(C)C)C1(C)C | C1CC1 | 204.251 | 46.6593 | -1.35402 | 5 | 2 | 25 | 90.19 |
CC12CON=C1CN(C2)NC(N)=S | CC12CON=C1CN(NC(N)=S)C2 | false | CC(C)CC1CC2CCCC2(C)C1 | C1NCC2CON=C12 | 200.267 | 52.9881 | -0.5573 | 4 | 2 | 25 | 62.88 |
OCC=CC=C1CC2=CSC=C2C1 | OCC=CC=C1Cc2cscc2C1 | false | CCCCCC1CC2CCCC2C1 | C=C1Cc2cscc2C1 | 192.283 | 56.0358 | 2.3216 | 2 | 1 | 25 | 20.23 |
CN(C1=NCCCCC1)S(N)(=O)=O | CN(C1=NCCCCC1)S(N)(=O)=O | true | CC(C1CCCCCC1)C(C)(C)C | C1=NCCCCC1 | 205.283 | 51.6402 | 0.0942 | 3 | 1 | 28 | 75.76 |
OC1C2CCN2C2=C(SN=C2)C1=C | C=C1c2sncc2N2CCC2C1O | false | CC1C(C)C2CCC2C2CCCC12 | C=C1CC2CCN2c2cnsc21 | 194.259 | 52.9058 | 1.1095 | 4 | 1 | 23 | 36.36 |
OCC1CC2=CSC(=O)N2C11CC1 | O=c1scc2n1C1(CC1)C(CO)C2 | false | CCC1CC2CCC(C)C2C12CC2 | O=c1scc2n1C1(CC2)CC1 | 197.259 | 50.0668 | 0.5635 | 4 | 1 | 24 | 42.23 |
CC#CC=C1CNC(=S)N(C)N=C1 | CC#CC=C1C=NN(C)C(=S)NC1 | false | CCCCC1CCC(C)C(C)CC1 | C=C1C=NNC(=S)NC1 | 193.275 | 58.3887 | 0.7418 | 2 | 1 | 24 | 27.63 |
O=C1SN=C2C=C3OC=CC3CN12 | O=c1snc2n1CC1C=COC1=C2 | false | CC1CCC2CC3CCCC3CC12 | O=c1snc2n1CC1C=COC1=C2 | 194.215 | 48.066 | 0.8194 | 5 | 0 | 19 | 44.12 |
CC1=C(CN2CC2)C2=NN=CN2S1 | Cc1sn2cnnc2c1CN1CC1 | false | CC1CC2CCCC2C1CC1CC1 | c1sn2cnnc2c1CN1CC1 | 194.263 | 50.878 | 0.91482 | 5 | 0 | 23 | 33.2 |
CCOC12CC1ONC(=S)NNC2 | CCOC12CNNC(=S)NOC1C2 | false | CCCC12CCCC(C)CCC1C2 | S=C1NNCC2CC2ON1 | 203.267 | 50.7191 | -0.5521 | 4 | 3 | 26 | 54.55 |
NC1=C(Cl)C(OC2=COC=N2)=CO1 | Nc1occ(Oc2cocn2)c1Cl | false | CC1CCC(CC2CCCC2)C1C | c1cc(Oc2cocn2)co1 | 200.581 | 44.7074 | 2.2955 | 5 | 1 | 18 | 74.42 |
CC1(CC(N1)C1=C(N)N=CS1)C=O | CC1(C=O)CC(c2scnc2N)N1 | false | CCC1(C)CC(C2CCCC2C)C1 | c1ncc(C2CCN2)s1 | 197.263 | 51.4891 | 0.7173 | 5 | 2 | 24 | 68.01 |
COC(C(N)C#C)C1=C(Cl)C=NN1 | C#CC(N)C(OC)c1[nH]ncc1Cl | false | CCC(C)C(CC)C1CCCC1C | c1cn[nH]c1 | 199.641 | 50.1561 | 0.7111 | 3 | 2 | 23 | 63.93 |
CN(CC=C)N=C1OC(C=O)=CS1 | C=CCN(C)N=c1oc(C=O)cs1 | false | CCCC(C)CC1CCC(CC)C1 | N=c1occs1 | 198.247 | 50.3625 | 1.0871 | 5 | 0 | 23 | 45.81 |
CN(C)S(=O)(=O)N1CC1C(O)C#C | C#CC(O)C1CN1S(=O)(=O)N(C)C | false | CCC(C)C1CC1C(C)(C)C(C)C | C1CN1 | 204.251 | 47.9406 | -1.5289 | 3 | 1 | 25 | 60.62 |
NC1CN2CC1OCC2S(N)(=O)=O | NC1CN2CC1OCC2S(N)(=O)=O | true | CC1CC2CC1CCC2C(C)(C)C | C1CN2CCC(C2)O1 | 207.255 | 46.1836 | -2.3573 | 5 | 2 | 26 | 98.65 |
CC1=C(C#C)C(C)=C(CC(N)=O)S1 | C#Cc1c(C)sc(CC(N)=O)c1C | false | CCC1C(C)CC(CC(C)C)C1C | c1ccsc1 | 193.271 | 54.6264 | 1.37404 | 2 | 1 | 24 | 43.09 |
CC1=C2C3COCC3(O)C2=C(C)S1 | Cc1sc(C)c2c1C1COCC21O | false | CC1CC(C)C2C1C1CCCC12C | c1scc2c1C1COCC21 | 196.271 | 51.2498 | 1.67994 | 3 | 1 | 25 | 29.46 |
CC1(CC1)C(=C)C(O)C1=NSN=N1 | C=C(C(O)c1nnsn1)C1(C)CC1 | false | CC(C1CCCC1)C(C)C1(C)CC1 | C=C(Cc1nnsn1)C1CC1 | 197.263 | 49.1448 | 1.3228 | 5 | 1 | 24 | 58.9 |
CC1C(C)=NNC1(CN)S(O)(=O)=O | CC1=NNC(CN)(S(=O)(=O)O)C1C | false | CCC1(C(C)(C)C)CCC(C)C1C | C1=NNCC1 | 207.255 | 48.7427 | -0.8556 | 5 | 3 | 26 | 104.78 |
CNCCNN=CC1=CC(N)=CS1 | CNCCNN=Cc1cc(N)cs1 | false | CCCCCCCC1CCC(C)C1 | c1ccsc1 | 198.295 | 58.2548 | 0.4732 | 5 | 3 | 27 | 62.44 |
CS(=O)(=O)OC1(CNC1CN)C=C | C=CC1(OS(C)(=O)=O)CNC1CN | false | CCC1CCC1(CC)CC(C)(C)C | C1CNC1 | 206.267 | 49.7019 | -1.1821 | 5 | 2 | 27 | 81.42 |
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