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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
CC=CCN=C(NC(=S)NO)C#C | C#CC(=NCC=CC)NC(=S)NO | false | CCCCCC(CC)CC(C)CC | 197.263 | 56.6049 | 0.4475 | 3 | 3 | 24 | 56.65 |
|
CC1C(CC(O)C=O)N1S(C)(=O)=O | CC1C(CC(O)C=O)N1S(C)(=O)=O | true | CCC(C)CC1C(C)C1C(C)(C)C | C1CN1 | 207.251 | 46.6206 | -1.0314 | 4 | 1 | 26 | 74.45 |
NC1C2C=CC(=C)C1N2S(N)(=O)=O | C=C1C=CC2C(N)C1N2S(N)(=O)=O | false | CC1CCC2C(C)C1C2C(C)(C)C | C=C1C=CC2CC1N2 | 201.251 | 48.7776 | -1.304 | 3 | 2 | 24 | 89.42 |
CNC(CN=CN)C#CS(O)(=O)=O | CNC(C#CS(=O)(=O)O)CN=CN | false | CCCCC(CC)CCC(C)(C)C | 205.239 | 49.7187 | -1.5899 | 4 | 3 | 24 | 104.78 |
|
NC1=C(N)C2=C(S1)C(=O)NC(=C)O2 | C=C1NC(=O)c2sc(N)c(N)c2O1 | false | CC1CC(C)C2CC(C)C(C)C2C1 | C=C1NC(=O)c2sccc2O1 | 197.219 | 50.378 | 0.5059 | 5 | 3 | 20 | 90.37 |
OCC(O)CC1=C(CC=C)SN=C1 | C=CCc1sncc1CC(O)CO | false | CCCC1CCCC1CC(C)CC | c1cnsc1 | 199.275 | 52.8116 | 0.7673 | 4 | 2 | 26 | 53.35 |
CCCC1(O)CS(=O)(=O)C1C(C)C | CCCC1(O)CS(=O)(=O)C1C(C)C | true | CCCC1(C)CC(C)(C)C1C(C)C | O=S1(=O)CCC1 | 206.307 | 52.2706 | 0.9706 | 3 | 1 | 31 | 54.37 |
C=CC1=CC2=COCCN2C(=S)N1 | C=CC1=CC2=COCCN2C(=S)N1 | true | CCC1CC(C)C2CCCCC2C1 | S=C1NC=CC2=COCCN12 | 194.259 | 54.7547 | 1.118 | 2 | 1 | 23 | 24.5 |
NN1C2C=CC(O)CC2N(O)C1=S | NN1C(=S)N(O)C2CC(O)C=CC21 | false | CC1CCC2C(C)C(C)C(C)C2C1 | S=C1NC2C=CCCC2N1 | 201.251 | 49.5897 | -0.7902 | 4 | 3 | 24 | 72.96 |
CC(=O)C1=C(N)C(Cl)=C(CC#N)O1 | CC(=O)c1oc(CC#N)c(Cl)c1N | false | CCCC1CC(C(C)C)C(C)C1C | c1ccoc1 | 198.609 | 47.4519 | 1.78388 | 4 | 1 | 20 | 80.02 |
CC12CNCC3NNS(=O)(=O)C13O2 | CC12CNCC3NNS(=O)(=O)C31O2 | false | CC1(C)CCC2CCCC3(C)CC213 | O=S1(=O)NNC2CNCC3OC231 | 205.239 | 44.0699 | -2.119 | 5 | 3 | 24 | 82.76 |
OC1=CN=C(C#N)N1S(=O)(=O)C=C | C=CS(=O)(=O)n1c(O)cnc1C#N | false | CCC1CCC(C)C1C(C)(C)CC | c1c[nH]cn1 | 199.191 | 43.1216 | -0.21822 | 6 | 1 | 18 | 95.98 |
CNN(C(=S)N(C)N=C)C(C)(C)C | C=NN(C)C(=S)N(NC)C(C)(C)C | false | CCC(C)C(C)C(CC)C(C)(C)C | 202.327 | 60.5617 | 1.0536 | 3 | 1 | 31 | 30.87 |
|
OC1=C2C3OC3CN2C(S1)=NC=N | N=CN=c1sc(O)c2n1CC1OC21 | false | CCCC1CC(C)C2C1CC1CC12 | N=c1scc2n1CC1OC21 | 197.219 | 45.9345 | 0.21647 | 5 | 2 | 20 | 73.9 |
CN1C(C)=CCCC2(CO2)S1(=O)=O | CC1=CCCC2(CO2)S(=O)(=O)N1C | false | CC1CCCC2(CC2)C(C)(C)C1C | O=S1(=O)NC=CCCC12CO2 | 203.263 | 48.3568 | 0.6721 | 3 | 0 | 26 | 49.91 |
OC1(C=CCC11CCO1)S(O)(=O)=O | O=S(=O)(O)C1(O)C=CCC12CCO2 | false | CC(C)(C)C1(C)CCCC12CCC2 | C1=CCC2(C1)CCO2 | 206.219 | 43.5554 | -0.3182 | 4 | 2 | 23 | 83.83 |
C=C(CC#N)C#CC1COS1(=O)=O | C=C(C#CC1COS1(=O)=O)CC#N | false | CCCC(C)CCC1CCC1(C)C | O=S1(=O)CCO1 | 197.215 | 45.8058 | 0.18828 | 4 | 0 | 20 | 67.16 |
C=C1COC2=CC(=O)ONC(=S)N12 | C=C1COC2=CC(=O)ONC(=S)N12 | true | CC1CCC(C)C2C(C)CCC2C1 | C=C1COC2=CC(=O)ONC(=S)N12 | 198.203 | 46.8397 | 0.02 | 4 | 1 | 19 | 50.8 |
COC=CC(=CC)C1=C(C)N=NS1 | CC=C(C=COC)c1snnc1C | false | CCCCC(CC)C1CCCC1C | c1csnn1 | 196.275 | 54.446 | 2.40992 | 4 | 0 | 25 | 35.01 |
CC1C(C#N)C1C(=O)C1=NSN=C1 | CC1C(C#N)C1C(=O)c1cnsn1 | false | CCC1C(C)C1C(C)C1CCCC1 | O=C(c1cnsn1)C1CC1 | 193.231 | 45.9965 | 1.12648 | 5 | 0 | 20 | 66.64 |
COC(C)(CONC(N)=S)C(C)=O | COC(C)(CONC(N)=S)C(C)=O | true | CCC(C)(CCCC(C)C)C(C)C | 206.267 | 51.9681 | -0.2547 | 4 | 2 | 27 | 73.58 |
|
CCC1=C2NC(NN2C(=O)S1)=NC | CCc1sc(=O)n2[nH]c(=NC)[nH]c12 | false | CCC1CC2C(C)CC(CC)C2C1 | N=c1[nH]c2csc(=O)n2[nH]1 | 198.251 | 51.1104 | 0.1101 | 4 | 2 | 23 | 65.42 |
CCC12CC3CC(N1)C2NC(=S)N3 | CCC12CC3CC(N1)C2NC(=S)N3 | true | CCC12CC3CC(C)CC1C(C3)C2 | S=C1NC2CC3NC(C2)C3N1 | 197.307 | 55.6251 | 0.1157 | 2 | 3 | 28 | 36.09 |
OCC1CCCC(O1)S(=O)(=O)C=O | O=CS(=O)(=O)C1CCCC(CO)O1 | false | CCC1CCCC(C(C)(C)CC)C1 | C1CCOCC1 | 208.235 | 45.2681 | -0.5211 | 5 | 1 | 25 | 80.67 |
CS(=O)(=O)C=CC=CC1CNN=C1 | CS(=O)(=O)C=CC=CC1C=NNC1 | false | CC(C)(C)CCCCC1CCCC1 | C1=NNCC1 | 200.263 | 53.1085 | 0.3061 | 4 | 1 | 25 | 58.53 |
CS(=O)(=O)C1=NOCC=CCCO1 | CS(=O)(=O)C1=NOCC=CCCO1 | true | CC(C)(C)C1CCCCCCCC1 | C1=CCON=COCC1 | 205.235 | 47.9398 | 0.2951 | 5 | 0 | 24 | 64.96 |
CC1=C(C=O)C(COS1(=O)=O)C=C | C=CC1COS(=O)(=O)C(C)=C1C=O | false | CCC1CCC(C)(C)C(C)C1CC | O=S1(=O)C=CCCO1 | 202.231 | 47.3228 | 0.6215 | 4 | 0 | 23 | 60.44 |
OC1=C2C(=CS1)C1C=CC=CC21O | Oc1scc2c1C1(O)C=CC=CC21 | false | CC1CCC2C3CCCCC3(C)C12 | C1=CC2c3cscc3C2C=C1 | 192.239 | 50.9016 | 1.8645 | 3 | 2 | 21 | 40.46 |
COC1=C(O)SC2=C1C(C)C=C2C | COc1c(O)sc2c1C(C)C=C2C | false | CCC1C(C)CC2C(C)CC(C)C12 | C1=Cc2sccc2C1 | 196.271 | 54.6018 | 2.9827 | 3 | 1 | 25 | 29.46 |
CCCN(C(C)C)C1=CN=C(C)S1 | CCCN(c1cnc(C)s1)C(C)C | false | CCCC(C(C)C)C1CCC(C)C1 | c1cscn1 | 198.335 | 59.624 | 3.07632 | 3 | 0 | 31 | 16.13 |
CC12CNC(=S)NCC1CC2C#N | CC12CNC(=S)NCC1CC2C#N | true | CCC1CC2CCC(C)CCC12C | S=C1NCC2CCC2CN1 | 195.291 | 53.9204 | 0.63008 | 2 | 2 | 26 | 47.85 |
CC1CCC(C)(CN1)S(=O)(=O)NO | CC1CCC(C)(S(=O)(=O)NO)CN1 | false | CCC(C)(C)C1(C)CCC(C)CC1 | C1CCNCC1 | 208.283 | 48.9457 | -0.1744 | 4 | 3 | 29 | 78.43 |
C=NN=CNC(=O)CC1=CSN=C1 | C=NN=CNC(=O)Cc1cnsc1 | false | CCCCCC(C)CC1CCCC1 | c1cnsc1 | 196.235 | 52.0017 | 0.4457 | 5 | 1 | 21 | 66.71 |
O=S1(=O)CC2CC=CC2(C=C1)C#C | C#CC12C=CCC1CS(=O)(=O)C=C2 | false | CCC12CCCC1CC(C)(C)CC2 | O=S1(=O)C=CC2C=CCC2C1 | 194.255 | 51.4398 | 1.1242 | 2 | 0 | 23 | 34.14 |
CC1N2CCN=C2CNNS1(=O)=O | CC1N2CCN=C2CNNS1(=O)=O | true | CC1C2CCCC2CCCC1(C)C | O=S1(=O)CN2CCN=C2CNN1 | 204.255 | 48.5282 | -1.5159 | 5 | 2 | 25 | 73.8 |
CC(=O)C1(O)COC2=NSC(C)=C12 | CC(=O)C1(O)COc2nsc(C)c21 | false | CC1CCC2CCC(C)(C(C)C)C12 | c1snc2c1CCO2 | 199.231 | 46.9238 | 0.62052 | 5 | 1 | 22 | 59.42 |
CC1OC(COCS1(=O)=O)=CC#C | C#CC=C1COCS(=O)(=O)C(C)O1 | false | CCCC1CCCC(C)(C)C(C)C1 | C=C1COCS(=O)(=O)CO1 | 202.231 | 47.2018 | 0.2686 | 4 | 0 | 23 | 52.6 |
C1COCON=CC2=NC(C1)=CS2 | C1=NOCOCCCc2csc1n2 | false | C1CCCCC2CCC(CCC1)C2 | C1=NOCOCCCc2csc1n2 | 198.247 | 49.933 | 1.4139 | 5 | 0 | 23 | 43.71 |
C=C1NC(=O)C=CS(=O)(=O)NC=N1 | C=C1N=CNS(=O)(=O)C=CC(=O)N1 | false | CC1CCCC(C)(C)CCC(C)C1 | C=C1N=CNS(=O)(=O)C=CC(=O)N1 | 201.207 | 46.9702 | -0.9512 | 4 | 2 | 20 | 87.63 |
ON=C1SNC(=C1)C1=CCNC1=O | O=C1NCC=C1c1cc(=NO)s[nH]1 | false | CCC1CCC(C2CCCC2C)C1 | N=c1cc(C2=CCNC2=O)[nH]s1 | 197.219 | 47.0059 | -0.1207 | 4 | 3 | 20 | 77.48 |
CNC(=S)NOCC1=CN(O)C=C1 | CNC(=S)NOCc1ccn(O)c1 | false | CCC(C)CCCC1CCC(C)C1 | c1cc[nH]c1 | 201.251 | 51.1989 | 0.2509 | 4 | 3 | 24 | 58.45 |
COCC1=NSC(=C1)C(C)(C)C=C | C=CC(C)(C)c1cc(COC)ns1 | false | CCCC1CCC(C(C)(C)CC)C1 | c1cnsc1 | 197.303 | 56.05 | 2.7531 | 3 | 0 | 28 | 22.12 |
CCC1(CO1)C1OCS(=O)(=O)C1=C | C=C1C(C2(CC)CO2)OCS1(=O)=O | false | CCC1(C2CCC(C)(C)C2C)CC1 | C=C1C(C2CO2)OCS1(=O)=O | 204.247 | 46.7738 | 0.4502 | 4 | 0 | 25 | 55.9 |
CC1(CC(O)CS(=O)(=O)CO)CN1 | CC1(CC(O)CS(=O)(=O)CO)CN1 | true | CCC(C)(C)CC(C)CC1(C)CC1 | C1CN1 | 209.267 | 47.9041 | -1.5361 | 5 | 3 | 28 | 96.54 |
NCC1=NC(=CS1)N1C=C(O)C=N1 | NCc1nc(-n2cc(O)cn2)cs1 | false | CCC1CCC(C2CCC(C)C2)C1 | c1cnn(-c2cscn2)c1 | 196.235 | 48.7922 | 0.4931 | 6 | 2 | 21 | 76.96 |
CNC(=S)NC(=C)C(=NOC)C#C | C#CC(=NOC)C(=C)NC(=S)NC | false | CCCC(CC)C(C)CC(C)CC | 197.263 | 57.2104 | 0.2296 | 3 | 2 | 24 | 45.65 |
|
OC12C3OC(CS1(=O)=O)C1NC1C23 | O=S1(=O)CC2OC3C(C4NC24)C31O | false | CC1(C)CC2CC3C(C4CC24)C31C | O=S1(=O)CC2OC3C(C4NC24)C31 | 203.219 | 41.5993 | -2.159 | 5 | 2 | 22 | 85.54 |
CNC(CS(=O)(=O)C=C(C)C)=NC | CN=C(CS(=O)(=O)C=C(C)C)NC | false | CCC(CC)CC(C)(C)CC(C)C | 204.295 | 55.6365 | 0.5726 | 3 | 1 | 29 | 58.53 |
|
CC1=CC2=C(S1)C(C)(O)C(O2)C=O | Cc1cc2c(s1)C(C)(O)C(C=O)O2 | false | CCC1CC2CC(C)CC2C1(C)C | c1cc2c(s1)CCO2 | 198.243 | 49.1068 | 1.22392 | 4 | 1 | 23 | 46.53 |
CC12CC(C1)OC(=O)OCS2(=O)=O | CC12CC(C1)OC(=O)OCS2(=O)=O | true | CC1CCC(C)(C)C2(C)CC(C1)C2 | O=C1OCS(=O)(=O)C2CC(C2)O1 | 206.219 | 42.7798 | 0.4466 | 5 | 0 | 23 | 69.67 |
CC1C(N)C(C=C)C2=C1C(C)=NS2 | C=CC1c2snc(C)c2C(C)C1N | false | CCC1C(C)C(C)C2C(C)CCC12 | c1nsc2c1CCC2 | 194.303 | 56.1794 | 2.16552 | 3 | 1 | 27 | 38.91 |
ON=CC1C(=C)CC=CNS1(=O)=O | C=C1CC=CNS(=O)(=O)C1C=NO | false | CCCC1C(C)CCCCC1(C)C | C=C1CC=CNS(=O)(=O)C1 | 202.235 | 49.019 | 0.208 | 4 | 2 | 23 | 78.76 |
CC1CNC2=NOS(=O)(=O)ON2C1 | CC1CNC2=NOS(=O)(=O)ON2C1 | true | CC1CCC2CCC(C)(C)CC2C1 | O=S1(=O)ON=C2NCCCN2O1 | 207.211 | 42.3975 | -0.9947 | 7 | 1 | 22 | 80.23 |
CC(N)=C(C)C1=NOS(=O)(=O)OC1 | CC(N)=C(C)C1=NOS(=O)(=O)OC1 | true | CC(C)C(C)C1CCC(C)(C)CC1 | O=S1(=O)OCC=NO1 | 206.223 | 45.9532 | -0.1134 | 6 | 1 | 23 | 90.98 |
CC1=NNC(=O)S(=O)(=O)CCC#C1 | CC1=NNC(=O)S(=O)(=O)CCC#C1 | true | CC1CCCCC(C)(C)C(C)CC1 | O=C1NN=CC#CCCS1(=O)=O | 200.219 | 47.8205 | -0.1062 | 4 | 1 | 21 | 75.6 |
CNC(=S)N(N=CC=C)C(=O)C#C | C#CC(=O)N(N=CC=C)C(=S)NC | false | CCCCC(C(C)CC)C(C)CC | 195.247 | 56.0257 | 0.1243 | 3 | 1 | 22 | 44.7 |
|
NC=C(C(N)=O)S(=O)(=O)CC=NO | NC=C(C(N)=O)S(=O)(=O)CC=NO | true | CCCCC(C)(C)C(CC)C(C)C | 207.211 | 45.5301 | -1.8534 | 6 | 3 | 22 | 135.84 |
|
ON1C=NC2=C1OC1=C2SC(O)=C1 | Oc1cc2oc3c(ncn3O)c2s1 | false | CC1CC2CC3C(C)CCC3C2C1 | c1nc2c([nH]1)oc1ccsc12 | 196.187 | 46.2313 | 1.7869 | 6 | 2 | 17 | 71.42 |
O=S1(=O)C2C3OC3C1C2C1COC1 | O=S1(=O)C2C3OC3C1C2C1COC1 | true | CC1(C)C2C3CC3C1C2C1CCC1 | O=S1(=O)C2C3OC3C1C2C1COC1 | 202.231 | 42.9558 | -0.8044 | 4 | 0 | 23 | 55.9 |
C=CC1C2=CNC(=O)N=C2S1(=O)=O | C=CC1c2c[nH]c(=O)nc2S1(=O)=O | false | CCC1C2CCC(C)CC2C1(C)C | O=c1nc2c(c[nH]1)CS2(=O)=O | 198.203 | 44.9815 | -0.2157 | 4 | 1 | 19 | 79.89 |
NC1COCCCC2=NC(C1)=CS2 | NC1COCCCc2nc(cs2)C1 | false | CC1CCCCCC2CCC(C1)C2 | c1sc2nc1CCCOCCC2 | 198.291 | 52.9334 | 0.9757 | 4 | 1 | 27 | 48.14 |
NN1CC2(O)CNC2COS1(=O)=O | NN1CC2(O)CNC2COS1(=O)=O | true | CC1CC2(C)CCC2CCC1(C)C | O=S1(=O)NCC2CNC2CO1 | 209.227 | 42.5057 | -2.86 | 6 | 3 | 24 | 104.89 |
C1C=CC=CC2C1OC1=C2SC=N1 | C1=CCC2Oc3ncsc3C2C=C1 | false | C1CCC2CC3CCCC3C2CC1 | C1=CCC2Oc3ncsc3C2C=C1 | 191.255 | 52.168 | 2.5038 | 3 | 0 | 22 | 22.12 |
CC#CC1CC1CN(N)C(=S)NN | CC#CC1CC1CN(N)C(=S)NN | true | CCCC1CC1CC(C)C(C)CC | C1CC1 | 198.295 | 55.8615 | -0.4303 | 3 | 3 | 27 | 67.31 |
CC=CC1CCC2=C1SN=C2CN | CC=CC1CCc2c(CN)nsc21 | false | CCCC1CCC2C(CC)CCC12 | c1nsc2c1CCC2 | 194.303 | 55.8814 | 2.2077 | 3 | 1 | 27 | 38.91 |
CCC1=CC(NNC=N)=C(CC)S1 | CCc1cc(NNC=N)c(CC)s1 | false | CCCCC1CC(CC)CC1CC | c1ccsc1 | 197.307 | 58.6171 | 2.39647 | 3 | 3 | 28 | 47.91 |
CCC(N)C(=C)C1=CSN=C1CO | C=C(c1csnc1CO)C(N)CC | false | CCC(C)C(C)C1CCCC1CC | c1cnsc1 | 198.291 | 55.3372 | 1.3859 | 4 | 2 | 27 | 59.14 |
CNC1=NC2=CSC=C2CNN1C | CNC1=Nc2cscc2CNN1C | false | CCC1CC2CCCC2CCC1C | C1=Nc2cscc2CNN1 | 196.279 | 55.0764 | 0.905 | 5 | 2 | 25 | 39.66 |
O=C1CC2CC2(C1)C1=NNC(=O)S1 | O=C1CC2CC2(c2n[nH]c(=O)s2)C1 | false | CC1CCC(C23CC(C)CC2C3)C1 | O=C1CC2CC2(c2n[nH]c(=O)s2)C1 | 196.231 | 46.7607 | 0.452 | 4 | 1 | 21 | 62.82 |
OC1=C2SC(C3OC(C=C)C23)=C1Cl | C=CC1OC2c3sc(c(O)c3Cl)C12 | false | CCC1CC2C3CC(C(C)C3C)C12 | c1cc2sc1C1COC21 | 214.673 | 51.5458 | 2.8302 | 3 | 1 | 20 | 29.46 |
CC#CC1(N)CN2C1COS2(=O)=O | CC#CC1(N)CN2C1COS2(=O)=O | true | CCCC1(C)CC2C1CCC2(C)C | O=S1(=O)OCC2CCN21 | 202.235 | 45.7342 | -1.3336 | 4 | 1 | 23 | 72.63 |
CC(O)C(=C)CC(=C)OS(C)(=O)=O | C=C(CC(=C)C(C)O)OS(C)(=O)=O | false | CC(CC(C)C(C)C)CC(C)(C)C | 206.263 | 50.5066 | 0.8034 | 4 | 1 | 27 | 63.6 |
|
CCCCN(CC)C(=S)N(N)C=O | CCCCN(CC)C(=S)N(N)C=O | true | CCCCC(CC)C(C)C(C)CC | 203.311 | 56.8434 | 0.7254 | 3 | 1 | 30 | 49.57 |
|
NS(=O)(=O)C#CC(=O)NC(=C)C#C | C#CC(=C)NC(=O)C#CS(N)(=O)=O | false | CCC(C)CC(C)CCC(C)(C)C | 198.203 | 46.9989 | -1.5011 | 3 | 2 | 19 | 89.26 |
|
CC1CS(=O)(=O)C(CC1O)=CC=C | C=CC=C1CC(O)C(C)CS1(=O)=O | false | CCCC1CC(C)C(C)CC1(C)C | C=C1CCCCS1(=O)=O | 202.275 | 51.8546 | 0.8718 | 3 | 1 | 27 | 54.37 |
CC1OC2=C(SC=C2C)C2CNC12 | Cc1csc2c1OC(C)C1NCC21 | false | CC1CC2C(C)CCC2C2CCC12 | c1cc2c(s1)C1CNC1CO2 | 195.287 | 53.6777 | 1.89282 | 3 | 1 | 26 | 21.26 |
OC12C=NOC(C1C1CC1)S2(=O)=O | O=S1(=O)C2ON=CC1(O)C2C1CC1 | false | CC1(C)C2CCCC1(C)C2C1CC1 | O=S1(=O)C2C=NOC1C2C1CC1 | 203.219 | 43.4486 | -0.5283 | 5 | 1 | 22 | 75.96 |
COC1(CC(C)NN=C1)S(C)(=O)=O | COC1(S(C)(=O)=O)C=NNC(C)C1 | false | CCC1(C(C)(C)C)CCCC(C)C1 | C1=NNCCC1 | 206.267 | 50.2905 | -0.2587 | 5 | 1 | 27 | 67.76 |
NCC1=NN=C(OC2=CC=CO2)S1 | NCc1nnc(Oc2ccco2)s1 | false | CCC1CCC(CC2CCCC2)C1 | c1coc(Oc2nncs2)c1 | 197.219 | 46.5824 | 1.3821 | 6 | 1 | 20 | 74.17 |
CC1C(CC2CN12)C1=C(C)SN=N1 | Cc1snnc1C1CC2CN2C1C | false | CC1CCCC1C1CC2CC2C1C | c1snnc1C1CC2CN2C1 | 195.291 | 51.96 | 1.40652 | 4 | 0 | 26 | 28.79 |
COC=NNCC1=CC(Cl)=CN1N | COC=NNCc1cc(Cl)cn1N | false | CCCCCCC1CC(C)CC1C | c1cc[nH]c1 | 202.645 | 51.9331 | 0.5346 | 5 | 2 | 24 | 64.57 |
CCC12CNN3C(=S)NCC13CN2 | CCC12CNN3C(=S)NCC31CN2 | false | CCC12CCC3C(C)CCC31CC2 | S=C1NCC23CNC2CNN13 | 198.295 | 54.1981 | -0.8145 | 3 | 3 | 27 | 39.33 |
CC12CNNC(=S)N1CC(=C2)C#N | CC12C=C(C#N)CN1C(=S)NNC2 | false | CCC1CC2C(C)CCCC2(C)C1 | S=C1NNCC2C=CCN12 | 194.263 | 52.5434 | -0.09662 | 3 | 2 | 23 | 51.09 |
CN(N=C)C(=N)C1=CSC(CN)=C1 | C=NN(C)C(=N)c1csc(CN)c1 | false | CCC1CCC(C(C)C(C)CC)C1 | c1ccsc1 | 196.279 | 56.3511 | 1.07957 | 4 | 2 | 25 | 65.47 |
CC1(CC(O)C=C1)OC1=CC=CS1 | CC1(Oc2cccs2)C=CC(O)C1 | false | CC1CCC(C)(CC2CCCC2)C1 | C1=CC(Oc2cccs2)CC1 | 196.271 | 53.1158 | 2.2064 | 3 | 1 | 25 | 29.46 |
CC1CC=CC=CC2=C1OC=C2Cl | CC1CC=CC=Cc2c(Cl)coc21 | false | CC1CCC2C(C)CCCCCC12 | C1=CCCc2occc2C=C1 | 194.661 | 54.924 | 4.0096 | 1 | 0 | 24 | 13.14 |
CC1C(CN)NC(=S)NC1C1CN1 | CC1C(CN)NC(=S)NC1C1CN1 | true | CCC1CC(C)CC(C2CC2)C1C | S=C1NCCC(C2CN2)N1 | 200.311 | 56.4545 | -1.2321 | 3 | 4 | 29 | 72.02 |
CN1C(=S)NN=CC=C(C=C)C1=C | C=CC1=CC=NNC(=S)N(C)C1=C | false | CCC1CCCCC(C)C(C)C1C | C=C1C=CC=NNC(=S)N1 | 193.275 | 59.4087 | 1.4182 | 2 | 1 | 24 | 27.63 |
CC1=C(N=CO1)C1=NN=C(S1)C=O | Cc1ocnc1-c1nnc(C=O)s1 | false | CCC1CCC(C2CCCC2C)C1 | c1nc(-c2nncs2)co1 | 195.203 | 45.5305 | 1.31402 | 6 | 0 | 18 | 68.88 |
CC12OCC(NC=CC1=O)S2(=O)=O | CC12OCC(NC=CC1=O)S2(=O)=O | true | CC1CCCC2CCC1(C)C2(C)C | O=C1C=CNC2COC1S2(=O)=O | 203.219 | 44.3475 | -0.8403 | 5 | 1 | 22 | 72.47 |
CC12CC1N1NC(=S)NN=C1C2=C | C=C1C2=NNC(=S)NN2C2CC12C | false | CC1CCC2C(C1)C1CC1(C)C2C | C=C1C2=NNC(=S)NN2C2CC12 | 194.263 | 53.7954 | 0.343 | 3 | 2 | 23 | 39.66 |
CN=C1N(OC(C)=C)SN=C1C#N | C=C(C)On1snc(C#N)c1=NC | false | CCC1CCC(CC(C)C)C1CC | N=c1cns[nH]1 | 196.235 | 47.7 | 0.30898 | 6 | 0 | 21 | 63.2 |
CS(=O)(=O)C1C=CCC1=CCC=O | CS(=O)(=O)C1C=CCC1=CCC=O | true | CCCCC1CCCC1C(C)(C)C | C=C1CC=CC1 | 200.259 | 51.1528 | 0.8749 | 3 | 0 | 25 | 51.21 |
CNC(=NOC)S(=O)(=O)C1CN1C | CNC(=NOC)S(=O)(=O)C1CN1C | true | CCCC(CC)C(C)(C)C1CC1C | C1CN1 | 207.255 | 48.8415 | -1.1905 | 5 | 1 | 26 | 70.77 |
O=CCC1NCCCC2=C1C=NS2 | O=CCC1NCCCc2sncc21 | false | CCCC1CCCCC2CCCC12 | c1nsc2c1CNCCC2 | 196.275 | 51.8597 | 1.309 | 4 | 1 | 25 | 41.99 |
O=S1(=O)C2OCCC1C1(CC21)C#N | N#CC12CC1C1OCCC2S1(=O)=O | false | CCC12CC1C1CCCC2C1(C)C | O=S1(=O)C2CCOC1C1CC12 | 199.231 | 43.2178 | 0.05968 | 4 | 0 | 22 | 67.16 |
CC=C(NC=O)C1=C(N)C(C)=NS1 | CC=C(NC=O)c1snc(C)c1N | false | CCCC(CC)C1CCC(C)C1C | c1cnsc1 | 197.263 | 54.1141 | 1.14052 | 4 | 2 | 24 | 68.01 |
CN1CC(C)=C(NC=O)S(=O)(=O)N1 | CC1=C(NC=O)S(=O)(=O)NN(C)C1 | false | CCCC1C(C)CC(C)CC1(C)C | O=S1(=O)C=CCNN1 | 205.239 | 46.5852 | -1.2563 | 4 | 2 | 24 | 78.51 |
O=S1(=O)CCC=C(C#C)S(=O)(=O)C1 | C#CC1=CCCS(=O)(=O)CS1(=O)=O | false | CCC1CCCC(C)(C)CC1(C)C | O=S1(=O)C=CCCS(=O)(=O)C1 | 220.271 | 49.1066 | -0.3057 | 4 | 0 | 21 | 68.28 |
COC1(CC1NC(N)=N)S(C)(=O)=O | COC1(S(C)(=O)=O)CC1NC(=N)N | false | CCC1(C(C)(C)C)CC1CC(C)C | C1CC1 | 207.255 | 48.0386 | -1.37093 | 4 | 3 | 26 | 105.27 |
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