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=CC2=C(O)NC=C2C(Cl)=C1Cl | Cc1cc2c(O)[nH]cc2c(Cl)c1Cl | false | CC1CC2C(C)CCC2C(C)C1C | c1ccc2c[nH]cc2c1 | 216.067 | 54.7205 | 3.48872 | 1 | 2 | 20 | 36.02 |
CC1C2NC(=O)CC2NN1C(N)=S | CC1C2NC(=O)CC2NN1C(N)=S | true | CC1CC2CC(C(C)C)C(C)C2C1 | O=C1CC2NNCC2N1 | 200.267 | 51.5578 | -1.3042 | 3 | 3 | 25 | 70.39 |
CC1=C2C=CC3C(CC3=O)C2=NS1 | Cc1snc2c1C=CC1C(=O)CC21 | false | CC1CCC2C1CCC1C(C)CC12 | O=C1CC2c3nscc3C=CC12 | 191.255 | 51.74 | 2.15092 | 3 | 0 | 22 | 29.96 |
COC1(C#N)C2OC1(C)CS2(=O)=O | COC1(C#N)C2OC1(C)CS2(=O)=O | true | CCC1(CC)C2CC1(C)CC2(C)C | O=S1(=O)CC2CC1O2 | 203.219 | 42.4178 | -0.56142 | 5 | 0 | 22 | 76.39 |
CC(CC1(C)CN(N)C(=S)N1)C=C | C=CC(C)CC1(C)CN(N)C(=S)N1 | false | CCC(C)CC1(C)CC(C)C(C)C1 | S=C1NCCN1 | 199.323 | 59.0101 | 1.0211 | 2 | 2 | 30 | 41.29 |
C=C(CC1=CSC=C1CC#N)C#N | C=C(C#N)Cc1cscc1CC#N | false | CCCC1CCCC1CC(C)CC | c1ccsc1 | 188.255 | 52.093 | 2.43646 | 3 | 0 | 21 | 47.58 |
OC1=C(CNC=O)C2=NCCN2S1 | O=CNCC1=C(O)SN2CCN=C12 | false | CCCCC1C(C)CC2CCCC21 | C1=CC2=NCCN2S1 | 199.235 | 50.3205 | -0.1221 | 5 | 2 | 22 | 64.93 |
CC1OC(C)C2=C(NC(=O)S2)C1C | CC1OC(C)C(C)c2[nH]c(=O)sc21 | false | CC1CC2C(C)CC(C)C(C)C2C1 | O=c1[nH]c2c(s1)COCC2 | 199.275 | 52.3167 | 2.0196 | 3 | 1 | 26 | 42.09 |
C1C=CC2=CSC(=N2)N2C=C1N=N2 | C1=Cc2csc(n2)-n2cc(nn2)C1 | false | C1CC2CCC(C2)C2CCC(C1)C2 | C1=Cc2csc(n2)-n2cc(nn2)C1 | 190.231 | 49.769 | 1.2931 | 5 | 0 | 19 | 43.6 |
CCC1=CC=C(S1)C1=COCC1O | CCc1ccc(C2=COCC2O)s1 | false | CCC1CCC(C2CCCC2C)C1 | C1=C(c2cccs2)CCO1 | 196.271 | 53.6328 | 2.0425 | 3 | 1 | 25 | 29.46 |
CC(=C)C(N)C1NC(=S)NNC1=O | C=C(C)C(N)C1NC(=S)NNC1=O | false | CC1CCC(C)C(C(C)C(C)C)C1 | O=C1CNC(=S)NN1 | 200.267 | 53.5895 | -1.2327 | 3 | 4 | 25 | 79.18 |
OS(=O)(=O)C#CC1OC2CCCC12 | O=S(=O)(O)C#CC1OC2CCCC12 | false | CC(C)(C)CCC1CC2CCCC21 | C1CC2COC2C1 | 202.231 | 45.3266 | 0.4026 | 3 | 1 | 23 | 63.6 |
CC1=C(CCON=CC1)NC(N)=S | CC1=C(NC(N)=S)CCON=CC1 | false | CC(C)CC1CCCCCCC1C | C1=CCCON=CC1 | 199.279 | 56.2991 | 0.8898 | 3 | 2 | 26 | 59.64 |
CNCC1=NOC(C2OC2C)=C1Cl | CNCc1noc(C2OC2C)c1Cl | false | CCCC1CCC(C2CC2C)C1C | c1cc(C2CO2)on1 | 202.641 | 47.5647 | 1.5072 | 4 | 1 | 24 | 50.59 |
CC=CC1(CC2=NSC=C2O1)C#N | CC=CC1(C#N)Cc2nscc2O1 | false | CCCC1(CC)CC2CCCC2C1 | c1snc2c1OCC2 | 192.243 | 49.604 | 1.91648 | 4 | 0 | 21 | 45.91 |
CS(=O)(=O)C1CCNCC(O1)C=O | CS(=O)(=O)C1CCNCC(C=O)O1 | false | CCC1CCCCC(C(C)(C)C)C1 | C1CNCCOC1 | 207.251 | 47.0555 | -1.0655 | 5 | 1 | 26 | 72.47 |
CC(=C)C1=NOC(CNC=O)=C1Cl | C=C(C)c1noc(CNC=O)c1Cl | false | CCCCC1CCC(C(C)C)C1C | c1cnoc1 | 200.625 | 49.1247 | 1.6071 | 3 | 1 | 22 | 55.13 |
[O-][N+](=O)C1=C(Cl)C(CON=C)=CN1 | C=NOCc1c[nH]c([N+](=O)[O-])c1Cl | false | CCCCC1CCC(C(C)C)C1C | c1cc[nH]c1 | 203.585 | 46.7951 | 1.7085 | 4 | 1 | 19 | 80.52 |
CC1=CN=C2N(C=CC=C2Cl)C1=O | Cc1cnc2c(Cl)cccn2c1=O | false | CC1CCC2C(C)CCCC2C1C | O=c1ccnc2ccccn12 | 194.621 | 51.209 | 1.65632 | 3 | 0 | 20 | 34.37 |
NCCC1(CC1N)C(O)S(N)(=O)=O | NCCC1(C(O)S(N)(=O)=O)CC1N | false | CCCC1(C(C)C(C)(C)C)CC1C | C1CC1 | 209.271 | 47.8108 | -2.3405 | 5 | 4 | 28 | 132.43 |
NC1=CC(=O)SN1C1COC1C=C | C=CC1OCC1n1sc(=O)cc1N | false | CCC1CCC1C1CC(C)CC1C | O=c1ccn(C2COC2)s1 | 198.247 | 51.9654 | 0.6179 | 5 | 1 | 23 | 57.25 |
CNN1CC(CO)C(C=C)S1(=O)=O | C=CC1C(CO)CN(NC)S1(=O)=O | false | CCC1CC(CC)C(C)(C)C1CC | O=S1(=O)CCCN1 | 206.267 | 49.2463 | -1.0707 | 4 | 2 | 27 | 69.64 |
CNC(CC#N)C1=CSC=C1C=C | C=Cc1cscc1C(CC#N)NC | false | CCCC(CC)C1CCCC1CC | c1ccsc1 | 192.287 | 56.4407 | 2.56528 | 3 | 1 | 25 | 35.82 |
CC1=C(C#N)C2=C(OC=N1)C=NS2 | CC1=C(C#N)c2sncc2OC=N1 | false | CCC1C(C)CCCC2CCCC21 | C1=Cc2sncc2OC=N1 | 191.215 | 49.441 | 1.81838 | 5 | 0 | 18 | 58.27 |
O=S1(=O)NCC2C=CC3CC(N1)C23 | O=S1(=O)NCC2C=CC3CC(N1)C23 | true | CC1(C)CCC2CCC3CC(C1)C23 | O=S1(=O)NCC2C=CC3CC(N1)C23 | 200.263 | 48.0732 | -0.3853 | 2 | 2 | 25 | 58.2 |
NC(C(=C)C1COC1)C1=NC=NS1 | C=C(C1COC1)C(N)c1ncns1 | false | CC(C1CCCC1)C(C)C1CCC1 | C=C(Cc1ncns1)C1COC1 | 197.263 | 50.2864 | 0.7405 | 5 | 1 | 24 | 61.03 |
CC1(N)CC1N1CCCCNC1=S | CC1(N)CC1N1CCCCNC1=S | true | CC1CCCCCC1C1CC1(C)C | S=C1NCCCCN1C1CC1 | 199.323 | 57.5381 | 0.4464 | 2 | 2 | 30 | 41.29 |
CNCC1NCC2C1NC(=S)N2O | CNCC1NCC2C1NC(=S)N2O | true | CCCC1CCC2C(C)C(C)CC12 | S=C1NC2CNCC2N1 | 202.283 | 52.6526 | -1.5059 | 4 | 4 | 27 | 59.56 |
COC1=NOC(CCS(C)(=O)=O)C1 | COC1=NOC(CCS(C)(=O)=O)C1 | true | CCC1CCC(CCC(C)(C)C)C1 | C1=NOCC1 | 207.251 | 48.2618 | 0.1699 | 5 | 0 | 26 | 64.96 |
CN(C=O)C1C(C#N)N(C)S1(=O)=O | CN(C=O)C1C(C#N)N(C)S1(=O)=O | true | CCC(C)C1C(CC)C(C)C1(C)C | O=S1(=O)CCN1 | 203.223 | 43.6988 | -1.43192 | 4 | 0 | 22 | 81.48 |
O=C1C2CCNC=C2S(=O)(=O)C1=O | O=C1C(=O)S(=O)(=O)C2=CNCCC12 | false | CC1C2CCCCC2C(C)(C)C1C | O=C1C(=O)S(=O)(=O)C2=CNCCC12 | 201.203 | 43.1265 | -1.0386 | 5 | 1 | 20 | 80.31 |
CN(OC1=C2CC(O)C2=CS1)C=N | CN(C=N)Oc1scc2c1CC2O | false | CCC(C)CC1CCC2C(C)CC12 | c1scc2c1CC2 | 198.247 | 50.1575 | 1.17027 | 4 | 2 | 23 | 56.55 |
CC(C)=CN1OCC(=O)CS1(=O)=O | CC(C)=CN1OCC(=O)CS1(=O)=O | true | CC(C)CC1CCC(C)CC1(C)C | O=C1CONS(=O)(=O)C1 | 205.235 | 46.0158 | 0.0562 | 4 | 0 | 24 | 63.68 |
CC1=CC2C(=O)C1OC1=CSN=C21 | CC1=CC2C(=O)C1Oc1csnc12 | false | CC1CC2C(C)C1CC1CCCC12 | O=C1C2C=CC1c1nscc1O2 | 193.227 | 48.035 | 1.5167 | 4 | 0 | 20 | 39.19 |
NC1=C(N)C(CC=O)=C2SN=CN12 | Nc1c(CC=O)c2sncn2c1N | false | CCCC1C(C)C(C)C2CCCC12 | c1cc2sncn2c1 | 196.235 | 51.6618 | 0.3016 | 6 | 2 | 21 | 86.41 |
O=S1(=O)CC(=CO1)C1=CCON=C1 | O=S1(=O)CC(C2=CCON=C2)=CO1 | false | CC1(C)CCC(C2CCCCC2)C1 | O=S1(=O)CC(C2=CCON=C2)=CO1 | 201.203 | 45.4818 | 0.1727 | 5 | 0 | 20 | 64.96 |
NC(=O)C1(CC=O)NC1S(N)(=O)=O | NC(=O)C1(CC=O)NC1S(N)(=O)=O | true | CCCC1(C(C)C)CC1C(C)(C)C | C1CN1 | 207.211 | 42.6373 | -2.9827 | 5 | 3 | 22 | 142.26 |
CNC1C(C=CC=C)=CCS1(=O)=O | C=CC=CC1=CCS(=O)(=O)C1NC | false | CCCCC1CCC(C)(C)C1CC | O=S1(=O)CC=CC1 | 199.275 | 54.0545 | 0.6289 | 3 | 1 | 26 | 46.17 |
O=C1SN(C=N1)C1CCC2CNC12 | O=c1ncn(C2CCC3CNC32)s1 | false | CC1CCC(C2CCC3CCC32)C1 | O=c1ncn(C2CCC3CNC32)s1 | 197.263 | 49.9257 | 0.2277 | 5 | 1 | 24 | 46.92 |
CN1C2=NN=CC2CCOS1(=O)=O | CN1C2=NN=CC2CCOS1(=O)=O | true | CC1C2CCCC2CCCC1(C)C | O=S1(=O)NC2=NN=CC2CCO1 | 203.223 | 46.6688 | -0.4026 | 5 | 0 | 22 | 71.33 |
OS(=O)(=O)C(C=C)N(C=N)C1CC1 | C=CC(N(C=N)C1CC1)S(=O)(=O)O | false | CCC(C1CC1)C(CC)C(C)(C)C | C1CC1 | 204.251 | 49.1783 | 0.45777 | 3 | 2 | 25 | 81.46 |
CN1NC2CC(=C)CC2=CNC1=S | C=C1CC2=CNC(=S)N(C)NC2C1 | false | CC1CC2CCC(C)C(C)CC2C1 | C=C1CC2=CNC(=S)NNC2C1 | 195.291 | 56.8774 | 0.9134 | 2 | 2 | 26 | 27.3 |
CNNC(=S)N(C(N)=O)C(C)(C)C | CNNC(=S)N(C(N)=O)C(C)(C)C | true | CCCC(C)C(C(C)C)C(C)(C)C | 204.299 | 55.9688 | 0.1745 | 3 | 3 | 29 | 70.39 | |
CCC1(C)C=C(C)NS(=O)(=O)C1=O | CCC1(C)C=C(C)NS(=O)(=O)C1=O | true | CCC1(C)CC(C)CC(C)(C)C1C | O=C1CC=CNS1(=O)=O | 203.263 | 49.2175 | 0.7661 | 3 | 1 | 26 | 63.24 |
CCC(=C)C=COC1=NSC(C)=N1 | C=C(C=COc1nsc(C)n1)CC | false | CCC(C)CCCC1CCC(C)C1 | c1ncsn1 | 196.275 | 53.845 | 2.70522 | 4 | 0 | 25 | 35.01 |
CCNC1=NSN2C3CC3ON=C12 | CCNC1=NSN2C1=NOC1CC12 | false | CCCC1CCC2C1CCC1CC12 | C1=NSN2C1=NOC1CC12 | 198.251 | 51.2547 | 0.3578 | 6 | 1 | 23 | 49.22 |
COC1(CNC2=NSN=C2C1)OC | COC1(OC)CNc2nsnc2C1 | false | CCC1(CC)CCC2CCCC2C1 | C1CNc2nsnc2C1 | 201.251 | 48.8517 | 0.4952 | 6 | 1 | 24 | 56.27 |
CCCC1CC1(C)C1=NC(=O)SN1 | CCCC1CC1(C)c1nc(=O)s[nH]1 | false | CCCC1CC1(C)C1CCC(C)C1 | O=c1nc(C2CC2)[nH]s1 | 198.291 | 53.1017 | 1.9091 | 3 | 1 | 27 | 45.75 |
CNCC1=C(O)C(C)=C(S1)N(C)C | CNCc1sc(N(C)C)c(C)c1O | false | CCCC1CC(C(C)C)C(C)C1C | c1ccsc1 | 200.307 | 57.8115 | 1.54752 | 4 | 2 | 29 | 35.5 |
CC1=C(Cl)C(=NC2=CSC=C12)C#C | C#Cc1nc2cscc2c(C)c1Cl | false | CCC1CC2CCCC2C(C)C1C | c1cnc2cscc2c1 | 207.685 | 57.302 | 3.23942 | 2 | 0 | 19 | 12.89 |
CC1CC=C(C)C1CONC(N)=S | CC1=CCC(C)C1CONC(N)=S | false | CC(C)CCCC1C(C)CCC1C | C1=CCCC1 | 200.307 | 56.9011 | 1.3535 | 2 | 2 | 29 | 47.28 |
CC1=NC(SN1)=NC(=O)CCC#N | Cc1nc(=NC(=O)CCC#N)s[nH]1 | false | CCCCC(C)CC1CCC(C)C1 | N=c1nc[nH]s1 | 196.235 | 46.6187 | 0.5107 | 4 | 1 | 21 | 81.9 |
O=S1(=O)OC=CC2=CCON=CC12 | O=S1(=O)OC=CC2=CCON=CC21 | false | CC1(C)CCCC2CCCCCC21 | O=S1(=O)OC=CC2=CCON=CC21 | 201.203 | 45.4598 | 0.1711 | 5 | 0 | 20 | 64.96 |
NC1=C(NN=C)C(=C)C2=NSC=C12 | C=NNC1=C(N)c2csnc2C1=C | false | CCCC1C(C)C2CCCC2C1C | C=C1C=Cc2csnc21 | 192.247 | 54.9401 | 1.0024 | 5 | 2 | 21 | 63.3 |
CC1=CCC(N)C(O1)=CS(O)(=O)=O | CC1=CCC(N)C(=CS(=O)(=O)O)O1 | false | CC1CCC(C)C(CC(C)(C)C)C1 | C=C1CCC=CO1 | 205.235 | 47.066 | 0.367 | 4 | 2 | 24 | 89.62 |
CC12NC1C1=C(O)C(Cl)=C2N1C=N | CC12NC1c1c(O)c(Cl)c2n1C=N | false | CCC1C2C(C)C(C)C1C1(C)CC21 | c1cc2[nH]c1C1NC21 | 197.625 | 48.5172 | 1.17537 | 4 | 3 | 21 | 70.95 |
CCOC1C(O)C1N=C1SNC=N1 | CCOC1C(O)C1N=c1nc[nH]s1 | false | CCCC1C(C)C1CC1CCCC1 | c1nc(=NC2CC2)s[nH]1 | 201.251 | 47.2365 | -0.4799 | 5 | 2 | 24 | 70.5 |
C#CC1CNC2=NN3SN=CC3=C12 | C#CC1CNc2nn3sncc3c21 | false | CCC1CCC2CC3CCCC3C12 | c1nsn2nc3c(c12)CCN3 | 190.231 | 50.9277 | 0.9331 | 5 | 1 | 19 | 42.22 |
NC1CON2OC=CC2=NS1(=O)=O | NC1CON2OC=CC2=NS1(=O)=O | true | CC1CCC2CCCC2CC1(C)C | O=S1(=O)CCON2OC=CC2=N1 | 205.195 | 42.3462 | -1.2944 | 6 | 1 | 20 | 94.22 |
CC1C(C)=C(C)C2=C1N(O)C=C2Cl | CC1=C(C)C(C)c2c1c(Cl)cn2O | false | CC1CC(C)C2C(C)C(C)C(C)C12 | C1=Cc2cc[nH]c2C1 | 197.665 | 53.3095 | 3.2893 | 2 | 1 | 25 | 25.16 |
N=CC1=C2NN3N=CC=C3C2=CS1 | N=Cc1scc2c1[nH]n1nccc21 | false | CCC1CCC2C3CCCC3CC12 | c1cc2c3cscc3[nH]n2n1 | 190.231 | 52.8114 | 1.87477 | 4 | 2 | 19 | 56.94 |
CC=C1C=CC(NS(=O)(=O)C#C)=C1 | C#CS(=O)(=O)NC1=CC(=CC)C=C1 | false | CCC1CCC(CC(C)(C)CC)C1 | C=C1C=CC=C1 | 195.243 | 51.8685 | 0.8965 | 2 | 1 | 22 | 46.17 |
O=S1(=O)NCC2(CNCC2C#C)N1 | C#CC1CNCC12CNS(=O)(=O)N2 | false | CCC1CCCC12CCC(C)(C)C2 | O=S1(=O)NCC2(CCNC2)N1 | 201.251 | 47.9819 | -1.9846 | 3 | 3 | 24 | 70.23 |
CC1=CS(=O)(=O)NOC2COC1C2 | CC1=CS(=O)(=O)NOC2COC1C2 | true | CC1CC(C)(C)CCC2CCC1C2 | O=S1(=O)C=CC2CC(CO2)ON1 | 205.235 | 45.0425 | -0.0877 | 4 | 1 | 24 | 64.63 |
ONC(=S)NC(=N)CC#CCC=C | C=CCC#CCC(=N)NC(=S)NO | false | CCCCCCC(C)CC(C)CC | 197.263 | 55.5896 | 0.78657 | 3 | 4 | 24 | 68.14 | |
CC(=C)C(C)(C)C1=CC(O)=C(C)S1 | C=C(C)C(C)(C)c1cc(O)c(C)s1 | false | CC1CC(C(C)(C)C(C)C)CC1C | c1ccsc1 | 196.315 | 58.5608 | 3.61582 | 2 | 1 | 29 | 20.23 |
NC1=CSN2C(CCC#N)CN=C12 | N#CCCC1CN=C2C(N)=CSN21 | false | CCCCC1CCC2C(C)CCC12 | C1=CC2=NCCN2S1 | 194.263 | 52.6374 | 0.83478 | 5 | 1 | 23 | 65.41 |
CC#CC1(CS(=O)(=O)C1O)C(C)=C | C=C(C)C1(C#CC)CS(=O)(=O)C1O | false | CCCC1(C(C)C)CC(C)(C)C1C | O=S1(=O)CCC1 | 200.259 | 50.4906 | 0.319 | 3 | 1 | 25 | 54.37 |
COC(=O)C1C(=O)CC2=C1C=NS2 | COC(=O)C1C(=O)Cc2sncc21 | false | CCC(C)C1C(C)CC2CCCC21 | O=C1Cc2cnsc2C1 | 197.215 | 45.582 | 0.5249 | 5 | 0 | 20 | 56.26 |
OCC(=O)CN1NCC=CS1(=O)=O | O=C(CO)CN1NCC=CS1(=O)=O | false | CCC(C)CC1CCCCC1(C)C | O=S1(=O)C=CCNN1 | 206.223 | 44.8613 | -1.7885 | 5 | 2 | 23 | 86.71 |
O=S1(=O)CCC2C=CCCNC=C12 | O=S1(=O)CCC2C=CCCNC=C21 | false | CC1(C)CCC2CCCCCCC21 | O=S1(=O)CCC2C=CCCNC=C21 | 199.275 | 51.7365 | 0.812 | 3 | 1 | 26 | 46.17 |
CS(=O)(=O)N1C2CC2CN=C1CN | CS(=O)(=O)N1C(CN)=NCC2CC21 | false | CCC1CCC2CC2C1C(C)(C)C | C1=NCC2CC2N1 | 203.267 | 49.9342 | -0.9927 | 4 | 1 | 26 | 75.76 |
CC=CNS(=O)(=O)CN1CC1C#C | C#CC1CN1CS(=O)(=O)NC=CC | false | CCCCC(C)(C)CC1CC1CC | C1CN1 | 200.263 | 51.0635 | -0.2857 | 3 | 1 | 25 | 49.18 |
CC1CCC(CNS1(=O)=O)=CC=O | CC1CCC(=CC=O)CNS1(=O)=O | false | CCCC1CCC(C)C(C)(C)CC1 | C=C1CCCS(=O)(=O)NC1 | 203.263 | 49.7655 | 0.2134 | 3 | 1 | 26 | 63.24 |
CC=C1N(C)C(=N)CC2=C1C=NS2 | CC=C1c2cnsc2CC(=N)N1C | false | CCC1C(C)C(C)CC2CCCC21 | C=C1NC(=N)Cc2sncc21 | 193.275 | 54.9587 | 1.96907 | 3 | 1 | 24 | 39.98 |
OC1C(=O)S(=O)(=O)CC11CCC=C1 | O=C1C(O)C2(C=CCC2)CS1(=O)=O | false | CC1C(C)C2(CCCC2)CC1(C)C | O=C1CC2(C=CCC2)CS1(=O)=O | 202.231 | 45.6076 | -0.3613 | 4 | 1 | 23 | 71.44 |
CC=CC1(C)CN(C=N)C(=S)NN1 | CC=CC1(C)CN(C=N)C(=S)NN1 | true | CCCC1(C)CCC(C)C(CC)C1 | S=C1NCCNN1 | 198.295 | 57.5781 | 0.62297 | 3 | 3 | 27 | 51.15 |
CCC1=CCC2=CSC(=N)N2OC1 | CCC1=CCc2csc(=N)n2OC1 | false | CCC1CCC2CCC(C)C2CC1 | N=c1scc2n1OCC=CC2 | 196.275 | 51.6887 | 1.35017 | 4 | 1 | 25 | 38.01 |
CC1=NOC(C2=CC(=O)NC2)=C1Cl | Cc1noc(C2=CC(=O)NC2)c1Cl | false | CC1CCC(C2CCC(C)C2C)C1 | O=C1C=C(c2ccno2)CN1 | 198.609 | 47.2367 | 1.14962 | 3 | 1 | 20 | 55.13 |
CC1=C(N)SC=C1C1(CN)CNC1 | Cc1c(C2(CN)CNC2)csc1N | false | CCC1(C2CCC(C)C2C)CCC1 | c1cc(C2CNC2)cs1 | 197.307 | 57.0705 | 0.43842 | 4 | 3 | 28 | 64.07 |
CC(CO)(NC(N)=S)C(C=C)C#N | C=CC(C#N)C(C)(CO)NC(N)=S | false | CCC(CC)C(C)(CC)CC(C)C | 199.279 | 54.7119 | -0.10362 | 3 | 3 | 26 | 82.07 | |
CC1C(CC2=C1SC=C2)=CCC#C | C#CCC=C1Cc2ccsc2C1C | false | CCCCC1CC2CCCC2C1C | C=C1Cc2ccsc2C1 | 188.295 | 57.971 | 3.3574 | 1 | 0 | 25 | 0 |
CC1=CC2=C(N=N1)C1=CSC=C1C2 | Cc1cc2c(nn1)-c1cscc1C2 | false | CC1CCC2C(C1)CC1CCCC12 | c1cc2c(nn1)-c1cscc1C2 | 188.255 | 52.888 | 2.41772 | 3 | 0 | 21 | 25.78 |
NS(=O)(=O)C(CC=C)ON=CC=O | C=CCC(ON=CC=O)S(N)(=O)=O | false | CCCCCC(CCC)C(C)(C)C | 206.223 | 47.3502 | -0.6216 | 5 | 1 | 23 | 98.82 | |
ClC1=CON=C1N1OCC=CC=C1 | Clc1conc1N1C=CC=CCO1 | false | CC1CCCC1C1CCCCCC1 | C1=CCON(c2ccon2)C=C1 | 198.609 | 48.224 | 2.1495 | 4 | 0 | 20 | 38.5 |
CNCC(C#N)=C(N)C1=CSC=N1 | CNCC(C#N)=C(N)c1cscn1 | false | CCCC(CC)C(C)C1CCCC1 | c1cscn1 | 194.263 | 52.7611 | 0.55588 | 5 | 2 | 23 | 74.73 |
OCC1=CC2=CC1=C(O)C(Cl)=C2O | OCC1=Cc2cc1c(O)c(Cl)c2O | false | CCC1CC2CC1C(C)C(C)C2C | C1=Cc2cccc1c2 | 198.605 | 49.7384 | 1.5975 | 3 | 3 | 20 | 60.69 |
NC1=NSC=C1CC=CC(=C)C=O | C=C(C=O)C=CCc1csnc1N | false | CCC(C)CCCC1CCCC1C | c1cnsc1 | 194.259 | 54.5744 | 1.5791 | 4 | 1 | 23 | 55.98 |
ON=CNOS(=O)(=O)C(=C)C1CN1 | C=C(C1CN1)S(=O)(=O)ONC=NO | false | CCCCCC(C)(C)C(C)C1CC1 | C1CN1 | 207.211 | 44.3497 | -1.2596 | 6 | 3 | 22 | 109.93 |
CCC=C(CO)C(C)C1=NC=NS1 | CCC=C(CO)C(C)c1ncns1 | false | CCCC(CC)C(C)C1CCCC1 | c1ncsn1 | 198.291 | 53.7838 | 1.9703 | 4 | 1 | 27 | 46.01 |
CC(O)C1=C2NC(C=O)C2=C(O)S1 | CC(O)c1sc(O)c2c1NC2C=O | false | CCC1CC2C(C(C)C)CC(C)C12 | c1scc2c1CN2 | 199.231 | 49.0453 | 1.1725 | 5 | 3 | 22 | 69.56 |
CN1CC=CCC2=C1NSC2=NO | CN1CC=CCc2c1[nH]sc2=NO | false | CCC1CCC2C(C)CCCCC12 | N=c1s[nH]c2c1CC=CCN2 | 197.263 | 52.1332 | 0.9146 | 4 | 2 | 24 | 51.62 |
O=C1NCC1C1=CC(=O)S(=O)(=O)C1 | O=C1NCC1C1=CC(=O)S(=O)(=O)C1 | true | CC1CCC1C1CC(C)C(C)(C)C1 | O=C1NCC1C1=CC(=O)S(=O)(=O)C1 | 201.203 | 43.3765 | -1.3862 | 4 | 1 | 20 | 80.31 |
O=C1CC2C3C(=O)CS(=O)(=O)C23O1 | O=C1CC2C3C(=O)CS(=O)(=O)C23O1 | true | CC1CC2C3C(C)CC(C)(C)C23C1 | O=C1CC2C3C(=O)CS(=O)(=O)C23O1 | 202.187 | 39.2138 | -1.1269 | 5 | 0 | 19 | 77.51 |
CC1=C(Cl)C2=C(O1)C(=O)C1OC1C2 | Cc1oc2c(c1Cl)CC1OC1C2=O | false | CC1CC2C(C)C3CC3CC2C1C | O=C1c2occc2CC2OC12 | 198.605 | 45.1505 | 1.74762 | 3 | 0 | 20 | 42.74 |
OCC(=CC1=NSN=C1)C(O)C#C | C#CC(O)C(=Cc1cnsn1)CO | false | CCC(C)C(CC)CC1CCCC1 | c1cnsn1 | 196.231 | 49.8116 | -0.0921 | 5 | 2 | 21 | 66.24 |
C#CC1=CN=C(S1)C=C1CCNC1 | C#Cc1cnc(C=C2CCNC2)s1 | false | CCC1CCC(CC2CCCC2)C1 | C(=C1CCNC1)c1nccs1 | 190.271 | 55.5127 | 1.5011 | 3 | 1 | 23 | 24.92 |
CC(=N)NC1=CC2=CSC=C2N1N | CC(=N)Nc1cc2cscc2n1N | false | CC(C)CC1CC2CCCC2C1C | c1cc2cscc2[nH]1 | 194.263 | 56.9888 | 1.82567 | 4 | 3 | 23 | 66.83 |
O=S1(=O)CCCC(C1)=CCCC#N | N#CCCC=C1CCCS(=O)(=O)C1 | false | CCCCCC1CCCC(C)(C)C1 | C=C1CCCS(=O)(=O)C1 | 199.275 | 50.8178 | 1.42518 | 3 | 0 | 26 | 57.93 |
CC1CCON2SC(C)=NC2=NC1 | CC1=NC2=NCC(C)CCON2S1 | false | CC1CCCC2CC(C)CC2CC1 | C1=NC2=NCCCCON2S1 | 199.279 | 54.574 | 1.696 | 5 | 0 | 26 | 37.19 |
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