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(CC1)S(=O)(=O)OC(NO)=NN | CC1(S(=O)(=O)OC(=NN)NO)CC1 | false | CCC(CC)CC(C)(C)C1(C)CC1 | C1CC1 | 209.227 | 44.1884 | -0.9062 | 6 | 3 | 24 | 114.01 |
O=S1(=O)OC2C(OC3=NNN=C23)=C1 | O=S1(=O)C=C2Oc3n[nH]nc3C2O1 | false | CC1(C)CC2CC3CCCC3C2C1 | O=S1(=O)C=C2Oc3n[nH]nc3C2O1 | 201.163 | 37.8395 | -0.5604 | 6 | 1 | 16 | 94.17 |
CC(NC(N)=S)C(C)C1CC1C#C | C#CC1CC1C(C)C(C)NC(N)=S | false | CCC1CC1C(C)C(C)CC(C)C | C1CC1 | 196.319 | 58.9771 | 1.1135 | 1 | 2 | 29 | 38.05 |
CC(=NN)N1C(=N)SC(C#C)=C1C | C#Cc1sc(=N)n(C(C)=NN)c1C | false | CCC(C)C1C(C)CC(CC)C1C | N=c1[nH]ccs1 | 194.263 | 53.5301 | 0.45899 | 5 | 2 | 23 | 67.16 |
CC(=C(C#C)C#CC#C)S(N)(=O)=O | C#CC#CC(C#C)=C(C)S(N)(=O)=O | false | CCCCC(CC)C(C)C(C)(C)C | 193.227 | 51.2492 | -0.1813 | 2 | 1 | 20 | 60.16 | |
CCC12CC(O1)C1CC(O1)S2(=O)=O | CCC12CC(O1)C1CC(O1)S2(=O)=O | true | CCC12CC(C1)C1CC(C1)C2(C)C | O=S1(=O)C2CC(O2)C2CC1O2 | 204.247 | 44.7098 | 0.425 | 4 | 0 | 25 | 52.6 |
OC1C(=C)CC(CC2CC2)S1(=O)=O | C=C1CC(CC2CC2)S(=O)(=O)C1O | false | CC1CC(CC2CC2)C(C)(C)C1C | C=C1CC(CC2CC2)S(=O)(=O)C1 | 202.275 | 49.8126 | 0.8482 | 3 | 1 | 27 | 54.37 |
C=CC(N1CC1)C1=CCCS1(=O)=O | C=CC(C1=CCCS1(=O)=O)N1CC1 | false | CCC(C1CC1)C1CCCC1(C)C | O=S1(=O)CCC=C1CN1CC1 | 199.275 | 52.0448 | 0.559 | 3 | 0 | 26 | 37.15 |
C=C1CCC2N1C(=N)C1=NSN=C21 | C=C1CCC2c3nsnc3C(=N)N12 | false | CC1CCC2C3CCCC3C(C)C12 | C=C1CCC2c3nsnc3C(=N)N12 | 192.247 | 49.6917 | 1.52767 | 4 | 1 | 21 | 52.87 |
CNC1=C(SC=C1)C1CC2CN2C1 | CNc1ccsc1C1CC2CN2C1 | false | CCC1CCCC1C1CC2CC2C1 | c1csc(C2CC3CN3C2)c1 | 194.303 | 56.5847 | 1.9613 | 3 | 1 | 27 | 15.04 |
CNC(=S)N1CC2=CN(C=O)C=C12 | CNC(=S)N1Cc2cn(C=O)cc21 | false | CCC1CC2CC(C(C)CC)C2C1 | c1[nH]cc2c1CN2 | 195.247 | 54.4212 | 0.3507 | 3 | 1 | 22 | 37.27 |
CNC1=CC(Cl)=C(S1)C#CC=CC | CC=CC#Cc1sc(NC)cc1Cl | false | CCCCCC1CC(CC)CC1C | c1ccsc1 | 211.717 | 60.5677 | 3.3708 | 2 | 1 | 23 | 12.03 |
CC(=O)C(NC(=S)N(O)C=C)=CN | C=CN(O)C(=S)NC(=CN)C(C)=O | false | CCC(C)C(C)CC(CC)C(C)C | 201.251 | 52.5076 | 0.0847 | 4 | 3 | 24 | 78.59 | |
CC1C(CN(C=O)S1(=O)=O)N(C)C | CC1C(N(C)C)CN(C=O)S1(=O)=O | false | CCC1CC(C(C)C)C(C)C1(C)C | O=S1(=O)CCCN1 | 206.267 | 48.6268 | -0.8931 | 4 | 0 | 27 | 57.69 |
CC1=C(N)NC(=C1Cl)C1(N)COC1 | Cc1c(N)[nH]c(C2(N)COC2)c1Cl | false | CC1CC(C2(C)CCC2)C(C)C1C | c1c[nH]c(C2COC2)c1 | 201.657 | 51.6365 | 0.74292 | 3 | 3 | 25 | 77.06 |
CN1NC(=S)NC(CC1C=O)C#N | CN1NC(=S)NC(C#N)CC1C=O | false | CCC1CC(C)CC(C)C(CC)C1 | S=C1NCCCNN1 | 198.251 | 50.5024 | -0.83932 | 4 | 2 | 23 | 68.16 |
CC1CC2=C(C(Cl)=CS2)C1=CCN | CC1Cc2scc(Cl)c2C1=CCN | false | CCCC1C(C)CC2CCC(C)C21 | C=C1CCc2sccc21 | 213.733 | 59.2284 | 2.9358 | 2 | 1 | 25 | 26.02 |
CNC1=NC(C=C)=C(Cl)C=C1C=C | C=Cc1cc(Cl)c(C=C)nc1NC | false | CCC1CC(CC)C(CC)CC1C | c1ccncc1 | 194.665 | 58.9757 | 3.0627 | 2 | 1 | 24 | 24.92 |
CNN1C=NC2CC1(C)S(=O)(=O)C2 | CNN1C=NC2CC1(C)S(=O)(=O)C2 | true | CCC1CCC2CC(C)(C)C1(C)C2 | O=S1(=O)CC2CC1NC=N2 | 203.267 | 49.9875 | -0.632 | 5 | 1 | 26 | 61.77 |
CCC1CCC11CCCOS1(=O)=O | CCC1CCC12CCCOS2(=O)=O | false | CCC1CCC12CCCCC2(C)C | O=S1(=O)OCCCC12CCC2 | 204.291 | 49.8518 | 1.6854 | 3 | 0 | 29 | 43.37 |
CC1C2=C(SN=C2C)N2CC2C1=O | Cc1nsc2c1C(C)C(=O)C1CN21 | false | CC1CCC2C3CC3C(C)C(C)C12 | O=C1Cc2cnsc2N2CC12 | 194.259 | 51.407 | 1.32632 | 4 | 0 | 23 | 32.97 |
CC1=C2NC3=C(SN=C3)N=C2ON1 | CC1=C2Nc3cnsc3N=C2ON1 | false | CC1CCC2CC3CCCC3CC12 | C1=C2Nc3cnsc3N=C2ON1 | 194.219 | 49.7524 | 1.3649 | 6 | 2 | 19 | 58.54 |
CC1CN=C2N(C(=S)NC2=O)C1=O | CC1CN=C2C(=O)NC(=S)N2C1=O | false | CC1CCC2C(C)CC(C)C2C1C | O=C1NC(=S)N2C(=O)CCN=C12 | 197.219 | 49.0527 | -0.7221 | 4 | 1 | 20 | 61.77 |
NC1=CS(=O)(=O)C2OCC(C1)C2O | NC1=CS(=O)(=O)C2OCC(C1)C2O | true | CC1CC2CCC(C2C)C(C)(C)C1 | O=S1(=O)C=CCC2COC1C2 | 205.235 | 45.044 | -1.0616 | 5 | 2 | 24 | 89.62 |
CN1N(N=CC#C)C(O)=C(Cl)C1=N | C#CC=Nn1c(O)c(Cl)c(=N)n1C | false | CCCCC1C(C)C(C)C(C)C1C | N=c1cc[nH][nH]1 | 198.613 | 48.6555 | 0.13217 | 5 | 2 | 20 | 66.3 |
CC1=NN=C(NCC2(C)CCC2)S1 | Cc1nnc(NCC2(C)CCC2)s1 | false | CC1CCC(CCC2(C)CCC2)C1 | c1nnc(NCC2CCC2)s1 | 197.307 | 55.0937 | 2.44862 | 4 | 1 | 28 | 37.81 |
NC1=CS(=O)(=O)C2CC1(CC=O)N2 | NC1=CS(=O)(=O)C2CC1(CC=O)N2 | true | CCCC12CC(C1)C(C)(C)CC2C | O=S1(=O)C=CC2CC1N2 | 202.235 | 46.1429 | -1.1379 | 5 | 2 | 23 | 89.26 |
OCC12NCC1NN1C(=N)SC=C21 | N=c1scc2n1NC1CNC21CO | false | CCC12CCC1CC1C(C)CCC12 | N=c1scc2n1NC1CNC21 | 198.251 | 48.0789 | -1.25443 | 6 | 4 | 23 | 73.07 |
ON1C=C(Cl)C2=C1CC(CN2)C#N | N#CC1CNc2c(Cl)cn(O)c2C1 | false | CCC1CCC2C(C)CC(C)C2C1 | c1cc2c([nH]1)CCCN2 | 197.625 | 47.9232 | 1.48658 | 4 | 2 | 21 | 60.98 |
CC1(OS(C)(=O)=O)C2CC1N=CN2 | CC1(OS(C)(=O)=O)C2CC1NC=N2 | false | CC(C)(C)CC1(C)C2CCCC1C2 | C1=NC2CC(C2)N1 | 204.251 | 48.1545 | -0.5063 | 5 | 1 | 25 | 67.76 |
CONS(=O)(=O)C(NN=CC)C#C | C#CC(NN=CC)S(=O)(=O)NOC | false | CCCCC(CC)C(C)(C)CCC | 205.239 | 48.9872 | -0.9782 | 5 | 2 | 24 | 79.79 | |
CNC1=C2C=CC(N)=CC2=C(O)S1 | CNc1sc(O)c2cc(N)ccc12 | false | CCC1CC(C)C2CC(C)CCC12 | c1ccc2cscc2c1 | 194.259 | 57.4489 | 2.2308 | 4 | 3 | 23 | 58.28 |
[O-][N+](=O)C1=CC2=C(S1)S(=O)(=O)CC2 | O=[N+]([O-])c1cc2c(s1)S(=O)(=O)CC2 | false | CC(C)C1CC2CCC(C)(C)C2C1 | O=S1(=O)CCc2ccsc21 | 219.243 | 46.7302 | 0.9861 | 5 | 0 | 18 | 77.28 |
O=S1(=O)CC2OC(C#N)C3CC2C13 | N#CC1OC2CS(=O)(=O)C3C1CC23 | false | CCC1CC2CC(C)(C)C3C1CC23 | O=S1(=O)CC2OCC3CC2C31 | 199.231 | 43.4458 | -0.28952 | 4 | 0 | 22 | 67.16 |
N=CN1CC(OC=C1)S(=O)(=O)C#N | N#CS(=O)(=O)C1CN(C=N)C=CO1 | false | CCC1CCCC(C(C)(C)CC)C1 | C1=COCCN1 | 201.207 | 44.0355 | -0.38115 | 5 | 1 | 20 | 94.25 |
COC1=C2C=CNOC(C)C2=CS1 | COc1scc2c1C=CNOC2C | false | CCC1CCC2C(C)CCCCC12 | C1=Cc2cscc2CON1 | 197.259 | 52.5407 | 2.3232 | 4 | 1 | 24 | 30.49 |
CN=C1N(CC(C)C)SC(C)=C1O | CN=c1c(O)c(C)sn1CC(C)C | false | CCC1C(CC(C)C)CC(C)C1C | N=c1ccs[nH]1 | 200.307 | 55.0358 | 1.75012 | 4 | 1 | 29 | 37.52 |
NC1=C(Cl)C=C(N1)C=CCC1CN1 | Nc1[nH]c(C=CCC2CN2)cc1Cl | false | CC1CC(CCCC2CC2)CC1C | C(=Cc1ccc[nH]1)CC1CN1 | 197.669 | 55.6568 | 1.6254 | 2 | 3 | 25 | 63.75 |
ON1C=NCCC11CC2=NSC=C12 | ON1C=NCCC12Cc1nscc12 | false | CC1CCCCC12CC1CCCC12 | C1=NCCC2(Cc3nscc32)N1 | 195.247 | 49.0975 | 1.0177 | 5 | 1 | 22 | 48.72 |
CCC1C2CNC(=S)N(C)C12CO | CCC1C2CNC(=S)N(C)C12CO | true | CCC1C2CCC(C)C(C)C12CC | S=C1NCC2CC2N1 | 200.307 | 55.4515 | 0.1934 | 2 | 2 | 29 | 35.5 |
O=S1(=O)CC2C3CN3C1C1CC2C1 | O=S1(=O)CC2C3CC(C3)C1N1CC21 | false | CC1(C)CC2C3CC(C3)C1C1CC21 | O=S1(=O)CC2C3CC(C3)C1N1CC21 | 199.275 | 47.7728 | 0.0811 | 3 | 0 | 26 | 37.15 |
CCON1C2C(CS1(=O)=O)C2OC | CCON1C2C(CS1(=O)=O)C2OC | true | CCCC1C2C(CC)C2CC1(C)C | O=S1(=O)CC2CC2N1 | 207.251 | 45.3268 | -0.4033 | 4 | 0 | 26 | 55.84 |
CC1(C)CN2SC(CN)=C(N)C2=N1 | CC1(C)CN2SC(CN)=C(N)C2=N1 | true | CCC1CC2CC(C)(C)CC2C1C | C1=CC2=NCCN2S1 | 198.295 | 56.0788 | 0.2699 | 5 | 2 | 27 | 67.64 |
C=C1CNS(=O)(=O)C11CN1CC#N | C=C1CNS(=O)(=O)C12CN2CC#N | false | CCCC1CC12C(C)CCC2(C)C | C=C1CNS(=O)(=O)C12CN2 | 199.235 | 45.9795 | -0.98892 | 4 | 1 | 22 | 72.97 |
CCC1=C(CC(C)N1C)S(N)(=O)=O | CCC1=C(S(N)(=O)=O)CC(C)N1C | false | CCC1C(C)C(C)CC1C(C)(C)C | C1=CNCC1 | 204.295 | 52.2662 | 0.6205 | 3 | 1 | 29 | 63.4 |
CC#CC1(CC1)S(=O)(=O)CCC#N | CC#CC1(S(=O)(=O)CCC#N)CC1 | false | CCCCC(C)(C)C1(CCC)CC1 | C1CC1 | 197.259 | 49.4318 | 0.87078 | 3 | 0 | 24 | 57.93 |
NC(=N)OC(CC#C)C1=NC=CS1 | C#CCC(OC(=N)N)c1nccs1 | false | CCCC(CC(C)C)C1CCCC1 | c1cscn1 | 195.247 | 51.3041 | 1.11757 | 4 | 2 | 22 | 71.99 |
CC(CCCC#C)=NOS(N)(=O)=O | C#CCCCC(C)=NOS(N)(=O)=O | false | CCCCCC(C)CCC(C)(C)C | 204.251 | 49.9852 | 0.3859 | 4 | 1 | 25 | 81.75 | |
CC1=C2C(=CN(N)S2(=O)=O)C=CC1 | CC1=C2C(=CN(N)S2(=O)=O)C=CC1 | true | CC1CCCC2CC(C)C(C)(C)C12 | O=S1(=O)NC=C2C=CCC=C21 | 198.247 | 49.4862 | 0.6233 | 3 | 1 | 23 | 63.4 |
O=CC1NC2(CC3=CSC=C23)C=C1 | O=CC1C=CC2(Cc3cscc32)N1 | false | CCC1CCC2(C1)CC1CCCC12 | C1=CC2(Cc3cscc32)NC1 | 191.255 | 51.8287 | 1.2264 | 3 | 1 | 22 | 29.1 |
CC(N)C1CC(NC(N)=S)=NC1=C | C=C1N=C(NC(N)=S)CC1C(C)N | false | CC(C)CC1CC(C)C(C(C)C)C1 | C=C1CCC=N1 | 198.295 | 58.2525 | 0.0989 | 3 | 3 | 27 | 76.43 |
CC(C)(C)CS(=O)(=O)NCCC#N | CC(C)(C)CS(=O)(=O)NCCC#N | true | CCCCCC(C)(C)CC(C)(C)C | 204.295 | 51.4745 | 0.86558 | 3 | 1 | 29 | 69.96 | |
CC1=C(CN)C(=CC1)C1=CN=NS1 | CC1=C(CN)C(c2cnns2)=CC1 | false | CCC1C(C)CCC1C1CCCC1 | C1=CC(c2cnns2)=CC1 | 193.275 | 54.2574 | 1.6004 | 4 | 1 | 24 | 51.8 |
COC(=O)CCCC1=C(C)C=NS1 | COC(=O)CCCc1sncc1C | false | CCC(C)CCCC1CCCC1C | c1cnsc1 | 199.275 | 51.805 | 1.94722 | 4 | 0 | 26 | 39.19 |
N=CN1CCC2=CSC=C2C=CN1 | N=CN1CCc2cscc2C=CN1 | false | CCC1CCCC2CCCC2CC1 | C1=Cc2cscc2CCNN1 | 193.275 | 55.6824 | 1.68857 | 3 | 2 | 24 | 39.12 |
CCC12C=CNS(=O)(=O)C1C2C=O | CCC12C=CNS(=O)(=O)C1C2C=O | true | CCC1C2C(C)(C)CCCC12CC | O=S1(=O)NC=CC2CC21 | 201.247 | 47.2615 | 0.0268 | 3 | 1 | 24 | 63.24 |
CCCC1CC11C(C)C=CS1(=O)=O | CCCC1CC12C(C)C=CS2(=O)=O | false | CCCC1CC12C(C)CCC2(C)C | O=S1(=O)C=CCC12CC2 | 200.303 | 52.9698 | 2.1234 | 2 | 0 | 29 | 34.14 |
CC1OC2=C(CC1(C)C=O)SC=N2 | CC1Oc2ncsc2CC1(C)C=O | false | CCC1(C)CC2CCCC2CC1C | c1nc2c(s1)CCCO2 | 197.259 | 50.079 | 1.6717 | 4 | 0 | 24 | 39.19 |
CCC(C)N(CCC(O)=O)C(N)=S | CCC(C)N(CCC(=O)O)C(N)=S | false | CCC(C)C(CCC(C)C)C(C)C | 204.295 | 55.4972 | 0.8052 | 2 | 2 | 29 | 66.56 | |
O=C1NSC2=C1C1CN3CC1C2C3 | O=c1[nH]sc2c1C1CN3CC2C1C3 | false | CC1CCC2C3CC4CC3C(C4)C12 | O=c1[nH]sc2c1C1CN3CC2C1C3 | 194.259 | 50.3517 | 0.5626 | 3 | 1 | 23 | 36.1 |
OC1C2=C(OC11COC=C1)SC=C2 | OC1c2ccsc2OC12C=COC2 | false | CC1C2CCCC2CC12CCCC2 | C1=CC2(CO1)Cc1ccsc1O2 | 196.227 | 47.7298 | 1.4566 | 4 | 1 | 21 | 38.69 |
COC(C)OC1=NSC2=C1N=CO2 | COC(C)Oc1nsc2ocnc12 | false | CCC(C)CC1CCC2CCCC21 | c1nc2cnsc2o1 | 200.219 | 46.78 | 1.6555 | 6 | 0 | 21 | 57.38 |
N=C1CCCCC2=CC(CN1)=CS2 | N=C1CCCCc2cc(cs2)CN1 | false | CC1CCCCC2CCC(CC1)C2 | N=C1CCCCc2cc(cs2)CN1 | 194.303 | 56.4404 | 2.54137 | 2 | 2 | 27 | 35.88 |
CCN(N1CCNCC1)C(=S)NC | CCN(C(=S)NC)N1CCNCC1 | false | CCC(C)C(CC)C1CCCCC1 | C1CNCCN1 | 202.327 | 58.4804 | -0.3672 | 3 | 2 | 31 | 30.54 |
CN=C(C=C)N1CC(=O)ONC1=S | C=CC(=NC)N1CC(=O)ONC1=S | false | CCC(CC)C1CC(C)CCC1C | O=C1CNC(=S)NO1 | 199.235 | 52.0877 | -0.151 | 4 | 1 | 22 | 53.93 |
CCC1=NNCC2CNC(=S)N2C1 | CCC1=NNCC2CNC(=S)N2C1 | true | CCC1CCCC2CCC(C)C2C1 | S=C1NCC2CNN=CCN12 | 198.295 | 56.8234 | -0.0857 | 3 | 2 | 27 | 39.66 |
NCC(O)C1CCC(C1)NC(N)=S | NCC(O)C1CCC(NC(N)=S)C1 | false | CCC(C)C1CCC(CC(C)C)C1 | C1CCCC1 | 203.311 | 56.1113 | -0.6921 | 3 | 4 | 30 | 84.3 |
NS(=O)(=O)C12CCC1COC(=N)N2 | N=C1NC2(S(N)(=O)=O)CCC2CO1 | false | CC1CCC2CCC2(C(C)(C)C)C1 | N=C1NC2CCC2CO1 | 205.239 | 45.3766 | -1.06423 | 4 | 3 | 24 | 105.27 |
CC=C(C#CC1=CN=NS1)C(N)=N | CC=C(C#Cc1cnns1)C(=N)N | false | CCC(CCC1CCCC1)C(C)C | c1csnn1 | 192.247 | 52.4581 | 0.77187 | 4 | 2 | 21 | 75.65 |
CN(NC(=O)C#C)C1=C(C)SN=C1 | C#CC(=O)NN(C)c1cnsc1C | false | CCC(C)CC(C)C1CCCC1C | c1cnsc1 | 195.247 | 52.2297 | 0.55212 | 4 | 1 | 22 | 45.23 |
CCOC(C)C1=CSC(O)=C1C=C | C=Cc1c(C(C)OCC)csc1O | false | CCCC(C)C1CCC(C)C1CC | c1ccsc1 | 198.287 | 56.1158 | 3.1942 | 3 | 1 | 27 | 29.46 |
CC1(O)C(CC1S(=O)(=O)C#N)C#C | C#CC1CC(S(=O)(=O)C#N)C1(C)O | false | CCC1CC(C(C)(C)CC)C1(C)C | C1CCC1 | 199.231 | 45.8846 | -0.34502 | 4 | 1 | 22 | 78.16 |
CC12CC(O)C(O)C1NCS2(=O)=O | CC12CC(O)C(O)C1NCS2(=O)=O | true | CC1CC2(C)C(CCC2(C)C)C1C | O=S1(=O)CNC2CCCC21 | 207.251 | 45.7461 | -1.7853 | 5 | 3 | 26 | 86.63 |
ON=C1C(NC=O)=CC=CS1(=O)=O | O=CNC1=CC=CS(=O)(=O)C1=NO | false | CCCC1CCCC(C)(C)C1CC | N=C1C=CC=CS1(=O)=O | 202.191 | 44.564 | -0.6539 | 5 | 2 | 19 | 95.83 |
CCC(=C)CC1=CC(=N)N(S1)C=C | C=Cn1sc(CC(=C)CC)cc1=N | false | CCC(C)CC1CC(C)C(CC)C1 | N=c1ccs[nH]1 | 194.303 | 57.6857 | 2.63827 | 3 | 1 | 27 | 28.78 |
OC1=C(Cl)C(CC2CN2)=C(N1)C=C | C=Cc1[nH]c(O)c(Cl)c1CC1CN1 | false | CCC1CC(C)C(C)C1CC1CC1 | c1cc(CC2CN2)c[nH]1 | 198.653 | 53.0532 | 1.531 | 2 | 3 | 24 | 57.96 |
NC1CCCC=NN2SC1=NC2=O | NC1CCCC=Nn2sc1nc2=O | false | CC1CC2CC1CCCCCC2C | O=c1nc2sn1N=CCCCC2 | 198.251 | 51.0434 | 0.3224 | 6 | 1 | 23 | 73.27 |
CC1=C(N)CN=CN(N=C)S1(=O)=O | C=NN1C=NCC(N)=C(C)S1(=O)=O | false | CCC1CCCC(C)C(C)C1(C)C | O=S1(=O)C=CCN=CN1 | 202.239 | 50.5542 | -0.5341 | 5 | 1 | 23 | 88.12 |
CC(O)CC1=CC(CO)=CS1(=O)=O | CC(O)CC1=CC(CO)=CS1(=O)=O | true | CCC1CC(CC(C)C)C(C)(C)C1 | O=S1(=O)C=CC=C1 | 204.247 | 48.4694 | -0.0542 | 4 | 2 | 25 | 74.6 |
C=CCNCC(=C)C1=CNSC1=N | C=CCNCC(=C)c1c[nH]sc1=N | false | CCCCCC(C)C1CCCC1C | N=c1cc[nH]s1 | 195.291 | 56.6251 | 1.34447 | 3 | 3 | 26 | 51.67 |
CC1(N)CNC(=S)NC1(CO)C=C | C=CC1(CO)NC(=S)NCC1(C)N | false | CCC1(CC)CC(C)CCC1(C)C | S=C1NCCCN1 | 201.295 | 56.3426 | -0.9014 | 3 | 4 | 28 | 70.31 |
NN1SC2=NNCC(CC=C)C2=C1 | C=CCC1CNN=C2SN(N)C=C21 | false | CCCC1CCCC2CC(C)CC12 | C1=C2CCNN=C2SN1 | 196.279 | 55.4421 | 0.8168 | 5 | 2 | 25 | 53.65 |
CC1=C(CN2C=C(Cl)C(O)=C12)NO | CC1=C(NO)Cn2cc(Cl)c(O)c21 | false | CCC1CC2CC(C)C(C)C2C1C | C1=Cc2cccn2C1 | 200.625 | 48.623 | 1.5705 | 4 | 3 | 22 | 57.42 |
CN1CC(=O)C2NCC2CNC1=S | CN1CC(=O)C2NCC2CNC1=S | true | CC1CCC2CCC2C(C)CC1C | O=C1CNC(=S)NCC2CNC12 | 199.279 | 53.5184 | -1.0366 | 3 | 2 | 26 | 44.37 |
C=CC#CCC1CONS(=O)(=O)O1 | C=CC#CCC1CONS(=O)(=O)O1 | true | CCCCCC1CCCC(C)(C)C1 | O=S1(=O)NOCCO1 | 203.219 | 45.4705 | -0.2693 | 4 | 1 | 22 | 64.63 |
O=S(=O)(CC=CC#C)CC=CC#C | C#CC=CCS(=O)(=O)CC=CC#C | false | CCCCCC(C)(C)CCCCC | 194.255 | 54.5998 | 0.78 | 2 | 0 | 23 | 34.14 | |
CC1NC2=C(SC(CO)=C2N)C1O | CC1Nc2c(sc(CO)c2N)C1O | false | CCC1CC2C(C)C(C)CC2C1C | c1cc2c(s1)CCN2 | 200.263 | 52.6987 | 0.67 | 5 | 4 | 25 | 78.51 |
CC12C3C=CC1(ONS2(=O)=O)C=C3 | CC12C3C=CC1(C=C3)ONS2(=O)=O | false | CC1(C)CCC23CCC(CC2)C13C | O=S1(=O)NOC23C=CC(C=C2)C31 | 199.231 | 46.0465 | 0.1043 | 3 | 1 | 22 | 55.4 |
CCC1CC1N=C1N=COS1(=O)=O | CCC1CC1N=C1N=COS1(=O)=O | true | CCC1CC1CC1CCCC1(C)C | O=S1(=O)OC=NC1=NC1CC1 | 202.235 | 48.1178 | 0.5292 | 4 | 0 | 23 | 68.09 |
COC1C(=O)OCS(=O)(=O)C11CC1 | COC1C(=O)OCS(=O)(=O)C12CC2 | false | CCC1C(C)CCC(C)(C)C12CC2 | O=C1CC2(CC2)S(=O)(=O)CO1 | 206.219 | 42.6408 | -0.5369 | 5 | 0 | 23 | 69.67 |
COC1=CC(Cl)=C2NC(C)C=NN12 | COc1cc(Cl)c2n1N=CC(C)N2 | false | CCC1CC(C)C2CC(C)CCC12 | C1=Nn2cccc2NC1 | 199.641 | 52.9687 | 1.798 | 4 | 1 | 23 | 38.55 |
CC=C(CC1=CNSC1=O)C(C)=O | CC=C(Cc1c[nH]sc1=O)C(C)=O | false | CCC(CC1CCCC1C)C(C)C | O=c1cc[nH]s1 | 197.259 | 53.0817 | 1.5142 | 3 | 1 | 24 | 49.93 |
CC(C#CC1=CSC(C)=C1)C1CN1 | Cc1cc(C#CC(C)C2CN2)cs1 | false | CC1CCC(CCC(C)C2CC2)C1 | C(#Cc1ccsc1)CC1CN1 | 191.299 | 56.8887 | 2.01592 | 2 | 1 | 26 | 21.94 |
NC(CC1=C(N)SNC1=O)=CC=O | NC(=CC=O)Cc1c(N)s[nH]c1=O | false | CCCC(C)CC1C(C)CCC1C | O=c1ccs[nH]1 | 199.235 | 51.3905 | -0.3974 | 5 | 3 | 22 | 101.97 |
ClC1=CSC=C1C1=CNNC=NN1 | Clc1cscc1-c1c[nH][nH]cn[nH]1 | false | CC1CCCC1C1CCCCCC1 | c1n[nH]c(-c2ccsc2)c[nH][nH]1 | 214.681 | 53.2401 | 2.5722 | 2 | 3 | 20 | 60.26 |
NC1CC(C#C)C2CN2NS1(=O)=O | C#CC1CC(N)S(=O)(=O)NN2CC12 | false | CCC1CC(C)C(C)(C)CC2CC12 | O=S1(=O)CCCC2CN2N1 | 201.251 | 47.4649 | -1.5571 | 4 | 2 | 24 | 75.2 |
OCS(=O)(=O)N1OCCC=CC1=C | C=C1C=CCCON1S(=O)(=O)CO | false | CCC(C)(C)C1CCCCCC1C | C=C1C=CCCON1 | 205.235 | 46.6936 | -0.0268 | 4 | 1 | 24 | 66.84 |
NC1=C(SC=C1Cl)N1NC=CC1=N | N=c1cc[nH]n1-c1scc(Cl)c1N | false | CC1CCC(C2CCCC2C)C1C | N=c1cc[nH]n1-c1cccs1 | 214.681 | 53.2738 | 1.58197 | 4 | 3 | 20 | 70.59 |
CNC1=NC2=C(S1)C1(N)CN2C1C | CNc1nc2c(s1)C1(N)CN2C1C | false | CCC1CC2C3CC(C)(C3C)C2C1 | c1nc2c(s1)C1CN2C1 | 196.279 | 54.3341 | 0.5609 | 5 | 2 | 25 | 54.18 |
COC(=CC)C1=C(Cl)C(=O)C=CN1 | CC=C(OC)c1[nH]ccc(=O)c1Cl | false | CCC(CC)C1CCCC(C)C1C | O=c1cc[nH]cc1 | 199.637 | 52.7327 | 2.0355 | 2 | 1 | 23 | 42.09 |
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