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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
O=S1(=O)CCNCC2(OC12)C1CO1 | O=S1(=O)CCNCC2(C3CO3)OC21 | false | CC1(C)CCCCC2(C3CC3)CC12 | O=S1(=O)CCNCC2(C3CO3)OC21 | 205.235 | 44.0005 | -1.5017 | 5 | 1 | 24 | 71.23 |
NC(=N)CCC1=C(OC(=O)S1)C=O | N=C(N)CCc1sc(=O)oc1C=O | false | CCC1CC(C)CC1CCC(C)C | O=c1occs1 | 200.219 | 48.4776 | 0.38237 | 5 | 2 | 21 | 97.15 |
NC(=S)N1C=C(CNC=N1)OC=C | C=COC1=CN(C(N)=S)N=CNC1 | false | CCCC1CCCCC(C(C)C)C1 | C1=CNN=CNC1 | 198.251 | 54.4841 | 0.08 | 4 | 2 | 23 | 62.88 |
CCCCC(=O)C(=C)C1=CSN=N1 | C=C(C(=O)CCCC)c1csnn1 | false | CCCCC(C)C(C)C1CCCC1 | c1csnn1 | 196.275 | 53.475 | 2.3106 | 4 | 0 | 25 | 42.85 |
CC1COCOC2=NC(=N)N(C1)S2 | CC1COCOc2nc(=N)n(s2)C1 | false | CC1CCCCC2CC(C)C(C1)C2 | N=c1nc2sn1CCCOCO2 | 201.251 | 46.5697 | 0.42667 | 6 | 1 | 24 | 60.13 |
CC1CCS(=O)(=O)C(C)NC(=S)N1 | CC1CCS(=O)(=O)C(C)NC(=S)N1 | true | CC1CCC(C)(C)C(C)CC(C)C1 | O=S1(=O)CCCNC(=S)NC1 | 222.335 | 56.1972 | 0.0035 | 3 | 2 | 27 | 58.2 |
CC(C)N=C1N=NSN1C(=C)C#N | C=C(C#N)n1snnc1=NC(C)C | false | CCC(C)C1CCCC1CC(C)C | N=c1nns[nH]1 | 195.251 | 49.541 | 0.64298 | 6 | 0 | 22 | 66.86 |
CNC1(CN)CCC1C1=CC=NS1 | CNC1(CN)CCC1c1ccns1 | false | CCC1(CC)CCC1C1CCCC1 | c1cc(C2CCC2)sn1 | 197.307 | 54.9341 | 0.9374 | 4 | 2 | 28 | 50.94 |
O=S1(=O)CNCC11C2CCN1CC2 | O=S1(=O)CNCC12C1CCN2CC1 | false | CC1(C)CCCC12C1CCC2CC1 | O=S1(=O)CNCC12C1CCN2CC1 | 202.279 | 48.8175 | -0.6162 | 4 | 1 | 27 | 49.41 |
CC(O)C1=C(N2CC2)C(SN1)=NO | CC(O)c1[nH]sc(=NO)c1N1CC1 | false | CCC1CCC(C(C)C)C1C1CC1 | N=c1s[nH]cc1N1CC1 | 201.251 | 48.866 | 0.2394 | 5 | 3 | 24 | 71.62 |
COS(=O)(=O)C=C(C)CC#CCO | COS(=O)(=O)C=C(C)CC#CCO | true | CCCCCC(C)CC(C)(C)CC | 204.247 | 49.1646 | 0.2522 | 4 | 1 | 25 | 63.6 |
|
NCC1NC1(C=C)C1=CSC(=N)N1 | C=CC1(c2csc(=N)[nH]2)NC1CN | false | CCC1CC1(CC)C1CCC(C)C1 | N=c1[nH]c(C2CN2)cs1 | 196.279 | 52.3775 | -0.13253 | 4 | 4 | 25 | 87.6 |
CN1C(C)=C(C)C(Cl)=C1C(O)=CO | Cc1c(Cl)c(C(O)=CO)n(C)c1C | false | CCC(C)C1C(C)C(C)C(C)C1C | c1cc[nH]c1 | 201.653 | 53.1316 | 2.70974 | 3 | 2 | 25 | 45.39 |
COCC(C)(O)C1NS(=O)(=O)C1C | COCC(C)(O)C1NS(=O)(=O)C1C | true | CCCC(C)(C)C1CC(C)(C)C1C | O=S1(=O)CCN1 | 209.267 | 47.8053 | -0.9261 | 4 | 2 | 28 | 75.63 |
CC12CC(C1)CN=C1N2SC=C1N | CC12CC(CN=C3C(N)=CSN31)C2 | false | CC1CCC2C1CCC1CC2(C)C1 | C1=CC2=NCC3CC(C3)N2S1 | 195.291 | 55.1314 | 1.3311 | 4 | 1 | 26 | 41.62 |
CNC(C)CC1CCNS(=O)(=O)C1 | CNC(C)CC1CCNS(=O)(=O)C1 | true | CCC(C)CC1CCCC(C)(C)C1 | O=S1(=O)CCCCN1 | 206.311 | 53.0352 | -0.0763 | 3 | 2 | 31 | 58.2 |
CC(CO)C1=C(C=CS1)C(=O)NN | CC(CO)c1sccc1C(=O)NN | false | CCC(C)C1CCCC1C(C)CC | c1ccsc1 | 200.263 | 51.4734 | 0.4474 | 4 | 3 | 25 | 75.35 |
NC1CC2=C(SC=C2C1O)C1CC1 | NC1Cc2c(csc2C2CC2)C1O | false | CC1CC2C(C3CC3)CCC2C1C | c1sc(C2CC2)c2c1CCC2 | 195.287 | 52.9332 | 1.5423 | 3 | 2 | 26 | 46.25 |
O=C(C=CC1=NN=NS1)C1CCC1 | O=C(C=Cc1nnns1)C1CCC1 | false | CC(CCC1CCCC1)C1CCC1 | O=C(C=Cc1nnns1)C1CCC1 | 195.247 | 49.086 | 1.3155 | 5 | 0 | 22 | 55.74 |
CC1OC2C3CC3C1(O)CS2(=O)=O | CC1OC2C3CC3C1(O)CS2(=O)=O | true | CC1CC2C3CC3C1(C)CC2(C)C | O=S1(=O)CC2COC1C1CC21 | 204.247 | 44.6686 | -0.4732 | 4 | 1 | 25 | 63.6 |
OC12C=CC=C1C1CC2S(=O)(=O)C1 | O=S1(=O)CC2CC1C1(O)C=CC=C21 | false | CC1(C)CC2CC1C1(C)CCCC21 | O=S1(=O)CC2CC1C1C=CC=C21 | 198.243 | 47.8546 | 0.0306 | 3 | 1 | 23 | 54.37 |
CCONS(=O)(=O)N=C1NC=CO1 | CCONS(=O)(=O)N=c1[nH]cco1 | false | CCCCC(C)(C)CC1CCCC1 | N=c1[nH]cco1 | 207.211 | 42.3032 | -0.7057 | 4 | 2 | 22 | 96.69 |
CC=CC1=C2OC(OC2=NS1)=NO | CC=Cc1snc2oc(=NO)oc12 | false | CCCC1CCC2CC(CC)CC12 | N=c1oc2csnc2o1 | 198.203 | 46.2095 | 1.8053 | 6 | 1 | 19 | 71.76 |
ClC1=CON(CC(C=C)C=O)C1=N | C=CC(C=O)Cn1occ(Cl)c1=N | false | CCC(CC)CC1CCC(C)C1C | N=c1cco[nH]1 | 200.625 | 47.3137 | 1.21507 | 4 | 1 | 22 | 58.99 |
CC(N)C1=C(Cl)C=NC=C1C1CO1 | CC(N)c1c(Cl)cncc1C1CO1 | false | CC(C)C1C(C)CCCC1C1CC1 | c1cncc(C2CO2)c1 | 198.653 | 50.5424 | 1.826 | 3 | 1 | 24 | 51.44 |
CC1C2NC2CCS(=O)(=O)C11CO1 | CC1C2NC2CCS(=O)(=O)C12CO2 | false | CC1C2CC2CCC(C)(C)C12CC2 | O=S1(=O)CCC2NC2CC12CO2 | 203.263 | 46.9625 | -0.4921 | 4 | 1 | 26 | 68.61 |
CC1=C(C2CN2)C(Cl)=C(S1)N1CC1 | Cc1sc(N2CC2)c(Cl)c1C1CN1 | false | CC1CC(C2CC2)C(C)C1C1CC1 | c1sc(N2CC2)cc1C1CN1 | 214.721 | 57.0227 | 2.17422 | 3 | 1 | 24 | 24.95 |
CC1CCN(CCC(C)C1)C(N)=S | CC1CCN(C(N)=S)CCC(C)C1 | false | CC1CCC(C(C)C)CCC(C)C1 | C1CCCNCCC1 | 200.351 | 60.5374 | 1.9881 | 1 | 1 | 33 | 29.26 |
CC1CC11CS(=O)(=O)C(=O)C2NC12 | CC1CC12CS(=O)(=O)C(=O)C1NC12 | false | CC1C2CC2C2(CC2C)CC1(C)C | O=C1C2NC2C2(CC2)CS1(=O)=O | 201.247 | 45.7195 | -0.692 | 4 | 1 | 24 | 73.15 |
OCC(=O)C=CC#CCS(O)(=O)=O | O=C(C=CC#CCS(=O)(=O)O)CO | false | CCC(C)CCCCCC(C)(C)C | 204.203 | 45.4244 | -1.0048 | 4 | 2 | 21 | 91.67 |
|
CN=C1NC(=S)NCCCNC1C | CN=C1NC(=S)NCCCNC1C | true | CCC1CC(C)CCCCCC1C | N=C1CNCCCNC(=S)N1 | 200.311 | 59.1771 | -0.1394 | 3 | 3 | 29 | 48.45 |
CC1C=CC(=N)N=CN1S(C)(=O)=O | CC1C=CC(=N)N=CN1S(C)(=O)=O | true | CC1CCC(C)C(C(C)(C)C)CC1 | N=C1C=CCNC=N1 | 201.251 | 51.5035 | 0.21187 | 3 | 1 | 24 | 73.59 |
CCCCC12CC1CNNC(=S)N2 | CCCCC12CC1CNNC(=S)N2 | true | CCCCC12CC(C)CCCC1C2 | S=C1NNCC2CC2N1 | 199.323 | 57.2351 | 0.9176 | 2 | 3 | 30 | 36.09 |
CC1=C2C(O)COC2S(=O)(=O)NC1 | CC1=C2C(O)COC2S(=O)(=O)NC1 | true | CC1CCC2C1C(C)CCC2(C)C | O=S1(=O)NCC=C2CCOC21 | 205.235 | 45.3693 | -1.0469 | 4 | 2 | 24 | 75.63 |
OC1=CC2=C(S1)C=CC(OC2)C#C | C#CC1C=Cc2sc(O)cc2CO1 | false | CCC1CCC2CC(C)CC2CC1 | C1=Cc2sccc2COC1 | 192.239 | 52.4278 | 1.9989 | 3 | 1 | 21 | 29.46 |
CC(=N)N1C=CC(O)=C(Cl)C1=NN | CC(=N)n1ccc(O)c(Cl)c1=NN | false | CCC1C(C)C(C)CCC1C(C)C | N=c1cccc[nH]1 | 200.629 | 49.6559 | 0.46677 | 5 | 3 | 22 | 87.39 |
CCCC12NC1CON(C)S2(=O)=O | CCCC12NC1CON(C)S2(=O)=O | true | CCCC12CC1CCC(C)C2(C)C | O=S1(=O)NOCC2NC21 | 206.267 | 47.1975 | -0.3386 | 4 | 1 | 27 | 68.55 |
C=C1COC2=C1C1NC2CS1(=O)=O | C=C1COC2=C1C1NC2CS1(=O)=O | true | CC1CCC2C3CC(C12)C(C)(C)C3 | C=C1COC2=C1C1NC2CS1(=O)=O | 199.231 | 46.6165 | -0.4468 | 4 | 1 | 22 | 55.4 |
CNC1=NC2=C(N=CS2)N1C(C)=C | C=C(C)n1c(NC)nc2scnc21 | false | CCC1CC2CCCC2C1C(C)C | c1nc2scnc2[nH]1 | 194.263 | 55.9557 | 2.0251 | 5 | 1 | 23 | 42.74 |
NC(=N)CC=CC(=C)C1=CN=NS1 | C=C(C=CCC(=N)N)c1cnns1 | false | CC(C)CCCC(C)C1CCCC1 | c1csnn1 | 194.263 | 54.6141 | 1.43357 | 4 | 2 | 23 | 75.65 |
CN1C2CC(C(C)=C2)C2=C1SN=C2 | CC1=CC2CC1c1cnsc1N2C | false | CC1CC2CC1C1CCCC1C2C | C1=CC2CC1Nc1sncc12 | 192.287 | 55.42 | 2.3951 | 3 | 0 | 25 | 16.13 |
CC(C)C1=C(O)C=NN1S(N)(=O)=O | CC(C)c1c(O)cnn1S(N)(=O)=O | false | CC(C)C1C(C)CCC1C(C)(C)C | c1cn[nH]c1 | 205.239 | 46.486 | -0.2363 | 5 | 2 | 24 | 98.21 |
CN=C1C=CN2SC(=O)C(=NC)N12 | CN=c1ccn2sc(=O)c(=NC)n12 | false | CCC1CCC2CC(C)C(CC)C12 | N=c1ccn2sc(=O)c(=N)n12 | 196.235 | 49.153 | -1.0407 | 6 | 0 | 21 | 50.61 |
OC1CC=CC#CC(=O)NS1(=O)=O | O=C1C#CC=CCC(O)S(=O)(=O)N1 | false | CC1CCCCCC(C)C(C)(C)C1 | O=C1C#CC=CCCS(=O)(=O)N1 | 201.203 | 44.6023 | -1.2859 | 4 | 2 | 20 | 83.47 |
OC1(COC2=CC=NS2)CCC1=O | O=C1CCC1(O)COc1ccns1 | false | CC1CCC1(C)CCC1CCCC1 | O=C1CCC1COc1ccns1 | 199.231 | 46.7998 | 0.6159 | 5 | 1 | 22 | 59.42 |
CC#CC#CC1=NC(SN1)=NN=C | C=NN=c1nc(C#CC#CC)[nH]s1 | false | CCCCCC1CCC(CCC)C1 | N=c1nc[nH]s1 | 190.231 | 51.9047 | 0.3623 | 4 | 1 | 19 | 53.4 |
OCC=COS(=O)(=O)C1CC1C=C | C=CC1CC1S(=O)(=O)OC=CCO | false | CCCCCC(C)(C)C1CC1CC | C1CC1 | 204.247 | 48.3226 | 0.4133 | 4 | 1 | 25 | 63.6 |
NC(=S)NC1=C(O)C(=O)C=CN=C1 | NC(=S)Nc1cnccc(=O)c1O | false | CC(C)CC1CCCCC(C)C1C | O=c1cccncc1 | 197.219 | 52.5799 | -0.1971 | 4 | 3 | 20 | 88.24 |
CC1CNC(=S)NC(C2CN2)C1=O | CC1CNC(=S)NC(C2CN2)C1=O | true | CC1CCC(C)C(C)C(C2CC2)C1 | O=C1CCNC(=S)NC1C1CN1 | 199.279 | 53.4861 | -0.9903 | 3 | 3 | 26 | 63.07 |
CN1C2C(NC1=S)C(=C)C(C)=C2C | C=C1C(C)=C(C)C2C1NC(=S)N2C | false | CC1CC2C(C)C(C)C(C)C2C1C | C=C1C=CC2NC(=S)NC12 | 194.303 | 58.5867 | 1.4497 | 1 | 1 | 27 | 15.27 |
OCCCOC1CC(C=O)S1(=O)=O | O=CC1CC(OCCCO)S1(=O)=O | false | CCCCCC1CC(CC)C1(C)C | O=S1(=O)CCC1 | 208.235 | 44.8316 | -0.9025 | 5 | 1 | 25 | 80.67 |
O=S1(=O)CNC2COC=CC2OC1 | O=S1(=O)CNC2COC=CC2OC1 | true | CC1(C)CCC2CCCCC2CC1 | O=S1(=O)CNC2COC=CC2OC1 | 205.235 | 45.5425 | -0.7829 | 5 | 1 | 24 | 64.63 |
O=S1(=O)NCC1N1CC2(CO2)C=N1 | O=S1(=O)NCC1N1CC2(C=N1)CO2 | false | CC1(C)CCC1C1CCC2(CC2)C1 | O=S1(=O)NCC1N1CC2(C=N1)CO2 | 203.223 | 44.5915 | -1.6841 | 5 | 1 | 22 | 74.3 |
CC(N(C)C)C1=CCOCS1(=O)=O | CC(C1=CCOCS1(=O)=O)N(C)C | false | CC(C)C(C)C1CCCCC1(C)C | O=S1(=O)C=CCOC1 | 205.279 | 50.9708 | 0.2229 | 4 | 0 | 28 | 46.61 |
COC1(C)C2CS(=O)(=O)C1OCO2 | COC1(C)C2CS(=O)(=O)C1OCO2 | true | CCC1(C)C2CCCC1C(C)(C)C2 | O=S1(=O)CC2CC1OCO2 | 208.235 | 43.8138 | -0.4811 | 5 | 0 | 25 | 61.83 |
CNN1C2CC(C)C(C)(C2)S1(=O)=O | CNN1C2CC(C)C(C)(C2)S1(=O)=O | true | CCC1C2CC(C)C(C)(C2)C1(C)C | O=S1(=O)NC2CCC1C2 | 204.295 | 50.4095 | 0.3234 | 3 | 1 | 29 | 49.41 |
CC1C(C)C11OS(=O)(=O)C(C)C1N | CC1C(C)C12OS(=O)(=O)C(C)C2N | false | CC1C(C)C2(CC1(C)C)C(C)C2C | O=S1(=O)CCC2(CC2)O1 | 205.279 | 48.5012 | 0.0868 | 4 | 1 | 28 | 69.39 |
CC1(CN)C2N=C3C=C(N)SN3C12 | CC1(CN)C2N=C3C=C(N)SN3C21 | false | CCC1(C)C2CC3CC(C)CC3C21 | C1=CC2=NC3CC3N2S1 | 196.279 | 53.8728 | -0.1218 | 5 | 2 | 25 | 67.64 |
CC12CCCCC1CNN2C(N)=S | CC12CCCCC1CNN2C(N)=S | true | CC(C)C1CCC2CCCCC21C | C1CCC2NNCC2C1 | 199.323 | 56.9901 | 0.9991 | 2 | 2 | 30 | 41.29 |
CC1CC(C)(C)NCC2=C1C=NS2 | CC1CC(C)(C)NCc2sncc21 | false | CC1CC(C)(C)CCC2CCCC12 | c1nsc2c1CCCNC2 | 196.319 | 56.0647 | 2.5185 | 3 | 1 | 29 | 24.92 |
ONC(=S)NC1CCOC1C1CO1 | ONC(=S)NC1CCOC1C1CO1 | true | CCC(C)CC1CCCC1C1CC1 | C1COC(C2CO2)C1 | 204.251 | 48.5409 | -0.604 | 4 | 3 | 25 | 66.05 |
CC1=C(C)C(CC2=NSC=N2)CO1 | CC1=C(C)C(Cc2ncsn2)CO1 | false | CC1CCC(CC2CCCC2)C1C | C1=CC(Cc2ncsn2)CO1 | 196.275 | 51.429 | 2.0209 | 4 | 0 | 25 | 35.01 |
CC=C(C=O)C=CN1N=NSC1=O | CC=C(C=O)C=Cn1nnsc1=O | false | CCC(CC)CCC1CCCC1C | O=c1[nH]nns1 | 197.219 | 49.32 | 0.3157 | 6 | 0 | 20 | 64.85 |
NC1COC2=C1SC1=C2SNC1=O | NC1COc2c1sc1c(=O)[nH]sc21 | false | CC1CCC2C1CC1C(C)CCC12 | O=c1[nH]sc2c3c(sc12)CCO3 | 214.271 | 52.7461 | 1.0433 | 5 | 2 | 19 | 68.11 |
CC=COC1=NSC(=O)N1C(C)C | CC=COc1nsc(=O)n1C(C)C | false | CCCCC1CCC(C)C1C(C)C | O=c1[nH]cns1 | 200.263 | 52.201 | 1.7981 | 5 | 0 | 25 | 44.12 |
ON=C1NC2(CCC2O)S(=O)(=O)N1 | O=S1(=O)NC(=NO)NC12CCC2O | false | CCC1CC(C)(C)C2(CCC2C)C1 | N=C1NC2(CCC2)S(=O)(=O)N1 | 207.211 | 42.3845 | -1.8948 | 5 | 4 | 22 | 111.02 |
N1C2C1C1C3NC2C1C1=C3SC=N1 | c1nc2c(s1)C1NC3C4NC4C1C23 | false | C1CC2C(C1)C1C3CC2C1C1CC13 | c1nc2c(s1)C1NC3C4NC4C1C23 | 191.259 | 48.7214 | 0.2234 | 4 | 2 | 22 | 46.86 |
CC(C)=CC(=C)N1SC(=NO)N=C1 | C=C(C=C(C)C)n1cnc(=NO)s1 | false | CCC1CCC(C(C)CC(C)C)C1 | N=c1nc[nH]s1 | 197.263 | 52.2145 | 1.6714 | 5 | 1 | 24 | 50.41 |
O=S1(=O)CC2(CC3NC3C2)CC=C1 | O=S1(=O)C=CCC2(CC3NC3C2)C1 | false | CC1(C)CCCC2(CC3CC3C2)C1 | O=S1(=O)C=CCC2(CC3NC3C2)C1 | 199.275 | 49.9225 | 0.4392 | 3 | 1 | 26 | 56.08 |
C=CCCOC1=COS(=O)(=O)C1=O | C=CCCOC1=COS(=O)(=O)C1=O | true | CCCCCC1CCC(C)(C)C1C | O=C1C=COS1(=O)=O | 204.203 | 43.8608 | 0.3071 | 5 | 0 | 21 | 69.67 |
CC1=C(C)C(=N)N(S1)C(=O)OC=C | C=COC(=O)n1sc(C)c(C)c1=N | false | CCCC(C)C1CC(C)C(C)C1C | N=c1ccs[nH]1 | 198.247 | 49.7137 | 1.77411 | 5 | 1 | 23 | 55.08 |
CC(O)CC1=CSN2CC=NN=C12 | CC(O)CC1=CSN2CC=NN=C12 | true | CC(C)CC1CCC2CCCCC21 | C1=CC2=NN=CCN2S1 | 197.263 | 54.6048 | 1.0029 | 5 | 1 | 24 | 48.19 |
CC1N=CN=C2N=CSN2C1C#N | CC1N=CN=C2N=CSN2C1C#N | true | CCC1C(C)CCCC2CCCC21 | C1=NCCN2SC=NC2=N1 | 193.235 | 52.712 | 0.65708 | 6 | 0 | 20 | 64.11 |
NC1=C2OCCC(N3CC3)C2=CS1 | Nc1scc2c1OCCC2N1CC1 | false | CC1CCC2C1CCCC2C1CC1 | c1scc2c1OCCC2N1CC1 | 196.275 | 53.1574 | 1.4695 | 4 | 1 | 25 | 38.26 |
CC1=NNC2=CSC(=C2)C(=O)ON1 | CC1=NNc2csc(c2)C(=O)ON1 | false | CC1CCC2CCC(C2)C(C)CC1 | O=C1ONC=NNc2csc1c2 | 197.219 | 49.6019 | 1.1684 | 6 | 2 | 20 | 62.72 |
CC1CNN=C(OC1)C1=NC=CS1 | CC1CNN=C(c2nccs2)OC1 | false | CC1CCCC(C2CCCC2)CC1 | c1csc(C2=NNCCCO2)n1 | 197.263 | 51.7697 | 1.0606 | 5 | 1 | 24 | 46.51 |
CC1(N)CCC(CC1=C)S(N)(=O)=O | C=C1CC(S(N)(=O)=O)CCC1(C)N | false | CC1CC(C(C)(C)C)CCC1(C)C | C=C1CCCCC1 | 204.295 | 52.4786 | 0.101 | 3 | 2 | 29 | 86.18 |
NC1=C(SC2=C1C(O)=C(O)O2)C=C | C=Cc1sc2oc(O)c(O)c2c1N | false | CCC1CC2CC(C)C(C)C2C1C | c1cc2ccsc2o1 | 197.215 | 51.924 | 2.1307 | 5 | 3 | 20 | 79.62 |
CC(O)C(C)C1=NC(CO)=C(N)S1 | CC(O)C(C)c1nc(CO)c(N)s1 | false | CCC1CC(C(C)C(C)C)CC1C | c1cscn1 | 202.279 | 52.545 | 0.7019 | 5 | 3 | 27 | 79.37 |
CCN1C=NC2C=C(C)C1S2(=O)=O | CCN1C=NC2C=C(C)C1S2(=O)=O | true | CCC1CCC2CC(C)C1C2(C)C | O=S1(=O)C2C=CC1NC=N2 | 200.263 | 51.1248 | 0.3771 | 4 | 0 | 25 | 49.74 |
NN1C2C=CCC2ON=CS1(=O)=O | NN1C2C=CCC2ON=CS1(=O)=O | true | CC1C2CCCC2CCCC1(C)C | O=S1(=O)C=NOC2CC=CC2N1 | 203.223 | 45.8562 | -0.8375 | 5 | 1 | 22 | 84.99 |
O=S1(=O)CCC2=NSC(C3CN3)=C12 | O=S1(=O)CCc2nsc(C3CN3)c21 | false | CC1(C)CCC2CCC(C3CC3)C21 | O=S1(=O)CCc2nsc(C3CN3)c21 | 216.287 | 48.6145 | 0.1172 | 5 | 1 | 21 | 68.97 |
N#CC1COCC(=C1)C1=CN=CS1 | N#CC1C=C(c2cncs2)COC1 | false | CCC1CCCC(C2CCCC2)C1 | C1=C(c2cncs2)COCC1 | 192.243 | 50.013 | 1.69648 | 4 | 0 | 21 | 45.91 |
C=CC(=C)N=CNN1CS(=O)(=O)C1 | C=CC(=C)N=CNN1CS(=O)(=O)C1 | true | CCC(C)CCCC1CC(C)(C)C1 | O=S1(=O)CNC1 | 201.251 | 51.4575 | -0.1356 | 4 | 1 | 24 | 61.77 |
CS(=O)(=O)N1CC2(CC2)C=CCO1 | CS(=O)(=O)N1CC2(C=CCO1)CC2 | false | CC(C)(C)C1CCCCC2(CC2)C1 | C1=CC2(CC2)CNOC1 | 203.263 | 48.3088 | 0.5296 | 3 | 0 | 26 | 46.61 |
NCCC(C(O)CN)C1=CSN=N1 | NCCC(c1csnn1)C(O)CN | false | CCCC(C(C)CC)C1CCCC1 | c1csnn1 | 202.283 | 51.3826 | -0.7099 | 6 | 3 | 27 | 98.05 |
CC1(C)N2C=NC=C(Cl)C2=NC1=O | CC1(C)C(=O)N=C2C(Cl)=CN=CN21 | false | CC1CCCC2C1CC(C)C2(C)C | O=C1CN2C=NC=CC2=N1 | 197.625 | 50.788 | 1.1278 | 3 | 0 | 21 | 45.03 |
CN(NC(=S)NN)C(=O)C=CC=C | C=CC=CC(=O)N(C)NC(=S)NN | false | CCCCC(C)C(C)CC(C)CC | 200.267 | 55.1638 | -0.5602 | 3 | 3 | 25 | 70.39 |
|
CC1N=C2SC=CN2CC1(C)CO | CC1N=C2SC=CN2CC1(C)CO | true | CCC1(C)CC2CCCC2CC1C | C1=CN2CCCN=C2S1 | 198.291 | 55.5268 | 1.2631 | 4 | 1 | 27 | 35.83 |
NN1C(=S)NC2(CC=C)COC=C12 | C=CCC12COC=C1N(N)C(=S)N2 | false | CCCC12CCCC1C(C)C(C)C2 | S=C1NC2=COCC2N1 | 197.263 | 53.3401 | 0.2367 | 3 | 2 | 24 | 50.52 |
CC=CC1C(CO)S(=O)(=O)CC1=C | C=C1CS(=O)(=O)C(CO)C1C=CC | false | CCCC1C(C)CC(C)(C)C1CC | C=C1CCS(=O)(=O)C1 | 202.275 | 52.1046 | 0.5242 | 3 | 1 | 27 | 54.37 |
NC1=NSC2=C1C=C(N)C(N)=C2O | Nc1cc2c(N)nsc2c(O)c1N | false | CC1CC2C(C)CCC2C(C)C1C | c1ccc2sncc2c1 | 196.235 | 54.522 | 0.7485 | 6 | 4 | 21 | 111.18 |
CNN(C=O)C(=CC#C)S(C)(=O)=O | C#CC=C(N(C=O)NC)S(C)(=O)=O | false | CCCC(C(CC)CC)C(C)(C)C | 202.235 | 48.7225 | -0.9016 | 4 | 1 | 23 | 66.48 |
|
C#CC=CCC1=NC2=NSC=C2O1 | C#CC=CCc1nc2nscc2o1 | false | CCCCCC1CC2CCCC2C1 | c1nc2nscc2o1 | 190.227 | 51.358 | 2.0162 | 4 | 0 | 19 | 38.92 |
CCCC1(C(N)C1C#C)S(N)(=O)=O | C#CC1C(N)C1(CCC)S(N)(=O)=O | false | CCCC1(C(C)(C)C)C(C)C1CC | C1CC1 | 202.279 | 51.0446 | -0.5959 | 3 | 2 | 27 | 86.18 |
CCC1OC(CN2CCC2)S1(=O)=O | CCC1OC(CN2CCC2)S1(=O)=O | true | CCC1CC(CC2CCC2)C1(C)C | O=S1(=O)COC1CN1CCC1 | 205.279 | 48.9288 | 0.1993 | 4 | 0 | 28 | 46.61 |
CC(N)C1(CC1)OS(=O)(=O)C=NO | CC(N)C1(OS(=O)(=O)C=NO)CC1 | false | CCCC(C)(C)CC1(C(C)C)CC1 | C1CC1 | 208.239 | 45.8977 | -0.3699 | 6 | 2 | 25 | 101.98 |
CCC1CC2=C(N1)SC(CCO)=C2 | CCC1Cc2cc(CCO)sc2N1 | false | CCCC1CC2CC(CC)CC2C1 | c1cc2c(s1)NCC2 | 197.303 | 56.5145 | 2.0295 | 3 | 2 | 28 | 32.26 |
CCC(=C)ON1N=CC2=C1C=CS2 | C=C(CC)On1ncc2sccc21 | false | CCC(C)CC1CCC2CCCC21 | c1cc2[nH]ncc2s1 | 194.259 | 53.621 | 2.4501 | 4 | 0 | 23 | 27.05 |
CNC1=C(O)C(=CS1)C(O)COC | CNc1scc(C(O)COC)c1O | false | CCCC(C)C1CCC(CC)C1C | c1ccsc1 | 203.263 | 52.3663 | 1.1752 | 5 | 3 | 26 | 61.72 |
Subsets and Splits
No community queries yet
The top public SQL queries from the community will appear here once available.