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=C1C=CC2CC12OC1=NSN=N1 | O=C1C=CC2CC12Oc1nnsn1 | false | CC1CCC2CC12CC1CCCC1 | O=C1C=CC2CC12Oc1nnsn1 | 195.203 | 43.317 | 0.2095 | 6 | 0 | 18 | 64.97 |
C=COCC1(CNS1(=O)=O)NC=N | C=COCC1(NC=N)CNS1(=O)=O | false | CCCCC1(CCC)CCC1(C)C | O=S1(=O)CCN1 | 205.239 | 47.7219 | -1.02753 | 4 | 3 | 24 | 91.28 |
COCCC(=O)C1=CNSC1=NO | COCCC(=O)c1c[nH]sc1=NO | false | CCCCC(C)C1CCCC1CC | N=c1cc[nH]s1 | 202.235 | 46.8427 | 0.5853 | 5 | 2 | 23 | 74.68 |
CC(=CN)S(=O)(=O)C1=COC=C1C | CC(=CN)S(=O)(=O)c1cocc1C | false | CCC(C)C(C)(C)C1CCCC1C | c1ccoc1 | 201.247 | 48.5752 | 1.18172 | 4 | 1 | 24 | 73.3 |
CC(C)(C1COC1)N1SN=CC1=O | CC(C)(C1COC1)n1sncc1=O | false | CC1CCCC1C(C)(C)C1CCC1 | O=c1cnsn1CC1COC1 | 200.263 | 50.005 | 0.6863 | 5 | 0 | 25 | 44.12 |
C(CC1NC1C1=CC=CS1)C1CO1 | c1csc(C2NC2CCC2CO2)c1 | false | C1CCC(C2CC2CCC2CC2)C1 | c1csc(C2NC2CCC2CO2)c1 | 195.287 | 52.9577 | 1.94 | 3 | 1 | 26 | 34.47 |
NC(=S)N1C(=O)C(O)C=C1CCO | NC(=S)N1C(=O)C(O)C=C1CCO | true | CCCC1CC(C)C(C)C1C(C)C | O=C1CC=CN1 | 202.235 | 49.424 | -1.3006 | 4 | 3 | 23 | 86.79 |
CC(=O)CN1C=C2SC(C)=CC2=N1 | CC(=O)Cn1cc2sc(C)cc2n1 | false | CC(C)CC1CC2CC(C)CC2C1 | c1cc2n[nH]cc2s1 | 194.259 | 53.028 | 1.99522 | 4 | 0 | 23 | 34.89 |
CC1C=C(NC=O)S(=O)(=O)C1C#N | CC1C=C(NC=O)S(=O)(=O)C1C#N | true | CCCC1CC(C)C(CC)C1(C)C | O=S1(=O)C=CCC1 | 200.219 | 44.7675 | -0.46952 | 4 | 1 | 21 | 87.03 |
CC12NCC1CC1=C2SC(CO)=N1 | CC12NCC1Cc1nc(CO)sc12 | false | CCC1CC2CC3CCC3(C)C2C1 | c1nc2c(s1)C1NCC1C2 | 196.275 | 50.5855 | 0.6261 | 4 | 2 | 25 | 45.15 |
NC(C1CC(=O)N1)S(=O)(=O)NC=O | NC(C1CC(=O)N1)S(=O)(=O)NC=O | true | CCCC(C)(C)C(C)C1CC(C)C1 | O=C1CCN1 | 207.211 | 42.6426 | -2.7645 | 5 | 3 | 22 | 118.36 |
CNNC(=S)N1NCC2C=CCC12 | CNNC(=S)N1NCC2C=CCC21 | false | CCCC(C)C1CCC2CCCC21 | C1=CC2CNNC2C1 | 198.295 | 55.6701 | -0.2398 | 3 | 3 | 27 | 39.33 |
CC1=CCCC2=C1N=C(S2)C1CN1 | CC1=CCCc2sc(C3CN3)nc21 | false | CC1CCCC2CC(C3CC3)CC12 | C1=Cc2nc(C3CN3)sc2CC1 | 192.287 | 54.8297 | 2.1369 | 3 | 1 | 25 | 34.83 |
CC(C=O)(C(=C)C=NO)S(N)(=O)=O | C=C(C=NO)C(C)(C=O)S(N)(=O)=O | false | CCCC(C)C(C)(CC)C(C)(C)C | 206.223 | 46.9947 | -0.7513 | 5 | 2 | 23 | 109.82 | |
CN1CCOC2=C(C)N=CN2C1=S | Cc1ncn2c1OCCN(C)C2=S | false | CC1CCCC2C(C)CCC2C1C | S=C1NCCOc2cncn21 | 197.263 | 53.085 | 0.64872 | 4 | 0 | 24 | 30.29 |
CCC12CC=NOC1=NNS2(=O)=O | CCC12CC=NOC1=NNS2(=O)=O | true | CCC12CCCCC1CCC2(C)C | O=S1(=O)NN=C2ON=CCC21 | 203.223 | 46.7065 | -0.2122 | 5 | 1 | 22 | 80.12 |
CS(=O)(=O)C1=CC(Cl)=CC(=N)N=N1 | CS(=O)(=O)c1cc(Cl)cc(=N)nn1 | false | CC1CCC(C(C)(C)C)CC(C)C1 | N=c1ccccnn1 | 219.653 | 46.0065 | 0.01297 | 5 | 1 | 19 | 83.77 |
COC1=NC2=C(OC=CC(=O)C2)S1 | COc1nc2c(s1)OC=CC(=O)C2 | false | CCC1CC2CCCC(C)CC2C1 | O=C1C=COc2scnc2C1 | 197.215 | 47.145 | 1.1694 | 5 | 0 | 20 | 48.42 |
OC1(COC2C1C1=CSC=C21)C#N | N#CC1(O)COC2c3cscc3C21 | false | CCC1(C)CCC2C3CCCC3C21 | c1scc2c1C1CCOC21 | 193.227 | 46.3158 | 1.17128 | 4 | 1 | 20 | 53.25 |
CN1N=C(C)C=CC(C=O)S1(=O)=O | CC1=NN(C)S(=O)(=O)C(C=O)C=C1 | false | CCC1CCC(C)CC(C)C1(C)C | O=S1(=O)CC=CC=NN1 | 202.235 | 48.7838 | -0.2388 | 4 | 0 | 23 | 66.81 |
CCS(=O)(=O)C1=NN(NC)C=C1N | CCS(=O)(=O)c1nn(NC)cc1N | false | CCC1CC(C)C(C(C)(C)CC)C1 | c1cn[nH]c1 | 204.255 | 49.6509 | -0.5678 | 6 | 2 | 25 | 90.01 |
CC1CCNC(=N)NNCS1(=O)=O | CC1CCNC(=N)NNCS1(=O)=O | true | CC1CCCC(C)C(C)(C)CCC1 | N=C1NCCCS(=O)(=O)CNN1 | 206.271 | 49.8666 | -1.23053 | 4 | 4 | 27 | 94.08 |
CCN1CCC(C)(N)C(=C)S1(=O)=O | C=C1C(C)(N)CCN(CC)S1(=O)=O | false | CCC1CCC(C)(C)C(C)C1(C)C | C=C1CCCNS1(=O)=O | 204.295 | 52.5162 | 0.2729 | 3 | 1 | 29 | 63.4 |
C=NN=CCC=CC1=CSC(=O)O1 | C=NN=CCC=Cc1csc(=O)o1 | false | CCCCCCCC1CCC(C)C1 | O=c1occs1 | 196.231 | 54.547 | 1.791 | 5 | 0 | 21 | 54.93 |
CS(=O)(=O)CC1NC1C(=O)C1CO1 | CS(=O)(=O)CC1NC1C(=O)C1CO1 | true | CC(C1CC1)C1CC1CC(C)(C)C | O=C(C1CN1)C1CO1 | 205.235 | 45.1695 | -1.6607 | 5 | 1 | 24 | 85.68 |
CC1=C2C3=C(SC2=C(N)O1)C=CO3 | Cc1oc(N)c2sc3ccoc3c12 | false | CC1CC(C)C2C1CC1CCCC12 | c1cc2sc3cocc3c2o1 | 193.227 | 53.0124 | 3.13112 | 4 | 1 | 20 | 52.3 |
CCCC1=CC(O)=C(NC(N)=S)O1 | CCCc1cc(O)c(NC(N)=S)o1 | false | CCCC1CC(C)C(CC(C)C)C1 | c1ccoc1 | 200.263 | 54.7759 | 1.5932 | 3 | 3 | 25 | 71.42 |
CNNC1=NSC(=C1)C1C=CC=C1 | CNNc1cc(C2C=CC=C2)sn1 | false | CCCC1CCC(C2CCCC2)C1 | C1=CC(c2ccns2)C=C1 | 193.275 | 55.8174 | 1.899 | 4 | 2 | 24 | 36.95 |
CC1=C(N=CN1)C1CC1NC(N)=S | Cc1[nH]cnc1C1CC1NC(N)=S | false | CC(C)CC1CC1C1CCCC1C | c1nc(C2CC2)c[nH]1 | 196.279 | 54.3918 | 0.40722 | 2 | 3 | 25 | 66.73 |
COC1CC(C)OC2=C1SC=C2Cl | COC1CC(C)Oc2c(Cl)csc21 | false | CCC1CC(C)CC2C(C)CCC12 | c1cc2c(s1)CCCO2 | 218.705 | 53.786 | 3.26 | 3 | 0 | 24 | 18.46 |
CC1CC(O1)C1=C(SC=N1)N(C)C | CC1CC(c2ncsc2N(C)C)O1 | false | CC1CC(C2CCCC2C(C)C)C1 | c1nc(C2CCO2)cs1 | 198.291 | 54.346 | 2.059 | 4 | 0 | 27 | 25.36 |
S=C1NCC(N1)=NC1=NC=CCC1 | S=C1NCC(=NC2=NC=CCC2)N1 | false | CC1CCC(CC2CCCCC2)C1 | S=C1NCC(=NC2=NC=CCC2)N1 | 194.263 | 56.9804 | 0.5686 | 3 | 2 | 23 | 48.78 |
NS(=O)(=O)C(CNCCCO)C#N | N#CC(CNCCCO)S(N)(=O)=O | false | CCCCCCC(CC)C(C)(C)C | 207.255 | 47.0807 | -1.86092 | 5 | 3 | 26 | 116.21 | |
CCC1CC2C(OC2(C)C)S1(=O)=O | CCC1CC2C(OC2(C)C)S1(=O)=O | true | CCC1CC2C(CC2(C)C)C1(C)C | O=S1(=O)CCC2COC21 | 204.291 | 50.0578 | 1.3346 | 3 | 0 | 29 | 43.37 |
CCC=C1CC2(OCS2(=O)=O)C=C1 | CCC=C1C=CC2(C1)OCS2(=O)=O | false | CCCC1CCC2(CCC2(C)C)C1 | C=C1C=CC2(C1)OCS2(=O)=O | 200.259 | 49.7338 | 1.3815 | 3 | 0 | 25 | 43.37 |
NC1CC2C(N2C1=NO)S(O)(=O)=O | NC1CC2C(S(=O)(=O)O)N2C1=NO | false | CCC1C(C)CC2C1C2C(C)(C)C | N=C1CCC2CN12 | 207.211 | 42.7775 | -1.5968 | 5 | 3 | 22 | 115.99 |
O=S1(=O)CCC(C=CC=C1)C1CC1 | O=S1(=O)C=CC=CC(C2CC2)CC1 | false | CC1(C)CCCCC(C2CC2)CC1 | O=S1(=O)C=CC=CC(C2CC2)CC1 | 198.287 | 52.8978 | 1.901 | 2 | 0 | 27 | 34.14 |
CNN1C=C(C#N)C2=C1SC(C)=N2 | CNn1cc(C#N)c2nc(C)sc21 | false | CCC1CC(CC)C2CC(C)CC12 | c1cc2ncsc2[nH]1 | 192.247 | 52.3467 | 1.4512 | 5 | 1 | 21 | 53.64 |
CNC(=S)N1C2CC2C=C1C=CC | CC=CC1=CC2CC2N1C(=S)NC | false | CCCC1CC2CC2C1C(C)CC | C1=CC2CC2N1 | 194.303 | 58.2887 | 1.6548 | 1 | 1 | 27 | 15.27 |
CC1=NC2=CN1NC(=S)NC=CC2 | Cc1nc2cn1NC(=S)NC=CC2 | false | CC1CCCCC2CC(C)C(C1)C2 | S=C1NC=CCc2cn(cn2)N1 | 194.263 | 54.9024 | 0.67932 | 3 | 2 | 23 | 41.88 |
CC1C2NC(=O)CC12C1=NN=CS1 | CC1C2NC(=O)CC12c1nncs1 | false | CC1CC2C(C)C2(C2CCCC2)C1 | O=C1CC2(c3nncs3)CC2N1 | 195.247 | 47.2987 | 0.3141 | 4 | 1 | 22 | 54.88 |
CC(CO)C1C=CNC(=S)NC=N1 | CC(CO)C1C=CNC(=S)NC=N1 | true | CCC(C)C1CCCC(C)CCC1 | S=C1NC=CCN=CN1 | 199.279 | 56.5392 | 0.0031 | 3 | 3 | 26 | 56.65 |
CC=C(C)C1=CC2=C(O1)SC(=O)N2 | CC=C(C)c1cc2[nH]c(=O)sc2o1 | false | CCC(C)C1CC2CC(C)CC2C1 | O=c1[nH]c2ccoc2s1 | 195.243 | 54.0367 | 2.6058 | 3 | 1 | 22 | 46 |
CCN1SC(CC(=N)NO)=CC1=O | CCn1sc(CC(=N)NO)cc1=O | false | CCC(C)CC1CC(C)C(CC)C1 | O=c1ccs[nH]1 | 201.251 | 50.6059 | 0.42827 | 5 | 3 | 24 | 78.11 |
CC1(O)CS(=O)(=O)NC(C#C)C1=C | C#CC1NS(=O)(=O)CC(C)(O)C1=C | false | CCC1CC(C)(C)CC(C)(C)C1C | C=C1CCS(=O)(=O)NC1 | 201.247 | 49.3073 | -0.7716 | 3 | 2 | 24 | 66.4 |
NC1=C(C=CCO1)S(=O)(=O)C=NO | NC1=C(S(=O)(=O)C=NO)C=CCO1 | false | CCCC(C)(C)C1CCCCC1C | C1=CCOC=C1 | 204.207 | 45.5037 | -0.4671 | 6 | 2 | 21 | 101.98 |
CS(=O)(=O)C=CC1OC(=O)N2CC12 | CS(=O)(=O)C=CC1OC(=O)N2CC12 | true | CC1CC(CCC(C)(C)C)C2CC12 | O=C1OCC2CN12 | 203.219 | 44.7468 | -0.2523 | 4 | 0 | 22 | 63.45 |
OC(C#N)C1C(O)CC2=C1SN=C2 | N#CC(O)C1c2sncc2CC1O | false | CCC(C)C1C(C)CC2CCCC21 | c1nsc2c1CCC2 | 196.231 | 46.1856 | 0.02818 | 5 | 2 | 21 | 77.14 |
CC1C=CC2=CSC(N(C)C=N)=C12 | CC1C=Cc2csc(N(C)C=N)c21 | false | CCC(C)C1CCC2CCC(C)C21 | C1=Cc2cscc2C1 | 192.287 | 58.9547 | 2.92167 | 2 | 1 | 25 | 27.09 |
CC=C(C)C1OC2C(C)C2S1(=O)=O | CC=C(C)C1OC2C(C)C2S1(=O)=O | true | CCC(C)C1CC2C(C)C2C1(C)C | O=S1(=O)COC2CC21 | 202.275 | 49.9638 | 1.1106 | 3 | 0 | 27 | 43.37 |
OCCC1=CC(=CC1)C1=CSN=C1 | OCCC1=CC(c2cnsc2)=CC1 | false | CCCC1CCC(C2CCCC2)C1 | C1=CC(c2cnsc2)=CC1 | 193.271 | 54.4938 | 2.239 | 3 | 1 | 24 | 33.12 |
CCC1C(C)C2C(NS2(=O)=O)C1N | CCC1C(C)C2C(NS2(=O)=O)C1N | true | CCC1C(C)C2CC(C)(C)C2C1C | O=S1(=O)NC2CCCC21 | 204.295 | 50.5519 | -0.3402 | 3 | 2 | 29 | 72.19 |
NCC1OC1CCCC1=NSN=C1 | NCC1OC1CCCc1cnsn1 | false | CCC1CC1CCCC1CCCC1 | c1nsnc1CCCC1CO1 | 199.279 | 50.5624 | 0.5869 | 5 | 1 | 26 | 64.33 |
O=C1NC2=C(NC=N2)C2=C1N=CS2 | O=c1[nH]c2nc[nH]c2c2scnc12 | false | CC1CC2CCCC2C2CCCC12 | O=c1[nH]c2nc[nH]c2c2scnc12 | 192.203 | 49.8924 | 0.8609 | 4 | 2 | 17 | 74.43 |
NCC1CCC1NC1=NSNC1=O | NCC1CCC1Nc1ns[nH]c1=O | false | CCC1CCC1CC1CCCC1C | O=c1[nH]snc1NC1CCC1 | 200.267 | 51.9238 | -0.0194 | 5 | 3 | 25 | 83.8 |
CCC1(NC(=S)NC11CC1)C=NN | CCC1(C=NN)NC(=S)NC12CC2 | false | CCCC1(CC)CC(C)CC12CC2 | S=C1NCC2(CC2)N1 | 198.295 | 56.5358 | 0.09 | 3 | 3 | 27 | 62.44 |
CNC1=C(N)SC(C(C)O)=C1C#N | CNc1c(N)sc(C(C)O)c1C#N | false | CCC1C(C)CC(C(C)C)C1CC | c1ccsc1 | 197.263 | 53.6269 | 1.29698 | 5 | 3 | 24 | 82.07 |
CC1(CC=C)OCC2=C1SN=C2N | C=CCC1(C)OCc2c(N)nsc21 | false | CCCC1(C)CCC2C(C)CCC21 | c1nsc2c1COC2 | 196.275 | 53.4814 | 2.0468 | 4 | 1 | 25 | 48.14 |
CC12CS(=O)(=O)NC11CCCOC21 | CC12CS(=O)(=O)NC13CCCOC23 | false | CC1(C)CC2(C)C3CCCCC32C1 | O=S1(=O)CC2C3OCCCC23N1 | 203.263 | 46.7345 | -0.1429 | 3 | 1 | 26 | 55.4 |
CC1CC(CN)N2SC(=O)C=C2C1 | CC1Cc2cc(=O)sn2C(CN)C1 | false | CCC1CC(C)CC2CC(C)CC12 | O=c1cc2n(s1)CCCC2 | 198.291 | 54.1554 | 0.9919 | 4 | 1 | 27 | 48.02 |
CC1(C=C)C=CC2(CCO2)S1(=O)=O | C=CC1(C)C=CC2(CCO2)S1(=O)=O | false | CCC1(C)CCC2(CCC2)C1(C)C | O=S1(=O)CC=CC12CCO2 | 200.259 | 49.9618 | 1.0323 | 3 | 0 | 25 | 43.37 |
CNC1=NSC2=C1OC=C2C(N)=O | CNc1nsc2c(C(N)=O)coc12 | false | CCC1CCC2C(C(C)C)CCC12 | c1cc2sncc2o1 | 197.219 | 49.9506 | 1.0299 | 5 | 2 | 20 | 81.15 |
OC1=CC(=N)N(C=N)C2=NSC=C12 | N=Cn1c(=N)cc(O)c2csnc21 | false | CCC1C(C)CC(C)C2CCCC12 | N=c1ccc2csnc2[nH]1 | 194.219 | 49.3112 | 0.73804 | 6 | 3 | 19 | 85.75 |
CNC1=C2CN(C)C2=C(CC=O)S1 | CNc1sc(CC=O)c2c1CN2C | false | CCCC1CC(CC)C2CC(C)C12 | c1scc2c1CN2 | 196.275 | 55.7407 | 1.481 | 4 | 1 | 25 | 32.34 |
NC12CCC1C1CC2ONC(=S)N1 | NC12CCC1C1CC2ONC(=S)N1 | true | CC1CCC2CC(C1)C1CCC21C | S=C1NOC2CC(N1)C1CCC21 | 199.279 | 51.7898 | -0.3559 | 3 | 3 | 26 | 59.31 |
O=C1CC2CC3=C(NC(=S)NC3)N12 | O=C1CC2CC3=C(NC(=S)NC3)N12 | true | CC1CCC2CC3CC(C)C3C2C1 | O=C1CC2CC3=C(NC(=S)NC3)N12 | 195.247 | 50.6304 | -0.3197 | 2 | 2 | 22 | 44.37 |
O=S1(=O)C=NNCCC1CN1CC1 | O=S1(=O)C=NNCCC1CN1CC1 | true | CC1(C)CCCCCC1CC1CC1 | O=S1(=O)C=NNCCC1CN1CC1 | 203.267 | 50.2595 | -0.978 | 5 | 1 | 26 | 61.54 |
CC12CC(=O)C1C1=C(O)SC=C1O2 | CC12CC(=O)C1c1c(csc1O)O2 | false | CC1CCC2CC3(C)CC(C)C3C12 | O=C1CC2Oc3cscc3C12 | 196.227 | 47.3818 | 1.6612 | 4 | 1 | 21 | 46.53 |
CC1=C(SN=N1)C1=CC=CNC1=O | Cc1nnsc1-c1ccc[nH]c1=O | false | CC1CCCCC1C1CCCC1C | O=c1[nH]cccc1-c1cnns1 | 193.231 | 50.7027 | 1.20182 | 4 | 1 | 20 | 58.64 |
CN(NC(=S)N(O)C(C)=N)C1CC1 | CC(=N)N(O)C(=S)NN(C)C1CC1 | false | CC(C)C(C)C(C)CC(C)C1CC1 | C1CC1 | 202.283 | 53.5449 | 0.55847 | 4 | 3 | 27 | 62.59 |
CCC1=CC(O)C(C)(O)S(=O)(=O)C1 | CCC1=CC(O)C(C)(O)S(=O)(=O)C1 | true | CCC1CC(C)C(C)(C)C(C)(C)C1 | O=S1(=O)CC=CCC1 | 206.263 | 48.7914 | -0.1794 | 4 | 2 | 27 | 74.6 |
CC1(C)NC(=S)N(N=C)C(=C)C1=O | C=NN1C(=C)C(=O)C(C)(C)NC1=S | false | CCC1C(C)CC(C)(C)C(C)C1C | C=C1NC(=S)NCC1=O | 197.263 | 55.3477 | 0.6535 | 3 | 1 | 24 | 44.7 |
COC1C=CC2OC(C=C1)S2(=O)=O | COC1C=CC2OC(C=C1)S2(=O)=O | true | CCC1CCC2CC(CC1)C2(C)C | O=S1(=O)C2C=CCC=CC1O2 | 202.231 | 46.6578 | 0.2246 | 4 | 0 | 23 | 52.6 |
CC1CN(C)N2C1C(CO)S2(=O)=O | CC1CN(C)N2C1C(CO)S2(=O)=O | true | CCC1C2C(C)CC(C)C2C1(C)C | O=S1(=O)CC2CCNN21 | 206.267 | 47.2146 | -1.1422 | 4 | 1 | 27 | 60.85 |
NC1=CSC2=C1C(=CN2O)C1CO1 | Nc1csc2c1c(C1CO1)cn2O | false | CC1CC(C2CC2)C2C(C)CCC12 | c1cc2c(C3CO3)c[nH]c2s1 | 196.231 | 50.1049 | 1.5936 | 5 | 2 | 21 | 63.71 |
CC1C=NOC1C1=CSC(O)=C1O | CC1C=NOC1c1csc(O)c1O | false | CC1CCC(C2CCCC2C)C1C | C1=NOC(c2ccsc2)C1 | 199.231 | 49.1306 | 1.8525 | 5 | 2 | 22 | 62.05 |
CCC1CCON(C=C1)C(=S)NO | CCC1C=CN(C(=S)NO)OCC1 | false | CCC1CCCC(C(C)CC)CC1 | C1=CNOCCC1 | 202.279 | 52.8492 | 1.4273 | 3 | 2 | 27 | 44.73 |
NC1=NC2=C(S1)C(=O)C1=C(O)CN21 | Nc1nc2c(s1)C(=O)C1=C(O)CN12 | false | CC1CC2C(C)C3C(C)CC3C2C1 | O=C1C2=CCN2c2ncsc21 | 195.203 | 47.8577 | 0.5112 | 6 | 2 | 18 | 79.45 |
CC1=CC(=O)COC(=C)S(=O)(=O)O1 | C=C1OCC(=O)C=C(C)OS1(=O)=O | false | CC1CCC(C)C(C)(C)CC(C)C1 | C=C1OCC(=O)C=COS1(=O)=O | 204.203 | 43.8608 | 0.3071 | 5 | 0 | 21 | 69.67 |
CN1NCCC(C)(NS1(=O)=O)C=O | CN1NCCC(C)(C=O)NS1(=O)=O | false | CCC1(C)CCCC(C)C(C)(C)C1 | O=S1(=O)NCCCNN1 | 207.255 | 46.9072 | -1.3815 | 4 | 2 | 26 | 78.51 |
CN1CC2(CC2S(O)(=O)=O)C(C)=N1 | CC1=NN(C)CC12CC2S(=O)(=O)O | false | CC1CC(C)C2(C1)CC2C(C)(C)C | C1=NNCC12CC2 | 204.251 | 48.1256 | -0.0458 | 4 | 1 | 25 | 69.97 |
NC1CC1C(O)C1=CC(Cl)=C(O)O1 | NC1CC1C(O)c1cc(Cl)c(O)o1 | false | CC1CC(C(C)C2CC2C)CC1C | c1coc(CC2CC2)c1 | 203.625 | 46.425 | 1.0192 | 4 | 3 | 23 | 79.62 |
CCOCC1C2NC2CNS1(=O)=O | CCOCC1C2NC2CNS1(=O)=O | true | CCCCC1C2CC2CCC1(C)C | O=S1(=O)CC2NC2CN1 | 206.267 | 47.9152 | -1.3351 | 4 | 2 | 27 | 77.34 |
CC=NN1CC=CCC(C)NC1=S | CC=NN1CC=CCC(C)NC1=S | true | CCCC1CCCCC(C)CC1C | S=C1NCC=CCCN1 | 197.307 | 59.8247 | 1.517 | 2 | 1 | 28 | 27.63 |
O=CCS(=O)(=O)C1C2CNC1CN2 | O=CCS(=O)(=O)C1C2CNC1CN2 | true | CCCC(C)(C)C1C2CCC1CC2 | C1NC2CNC1C2 | 204.251 | 47.2202 | -2.0877 | 5 | 2 | 25 | 75.27 |
CC#CC1=CN2C(S1)=NN=C2C=C | C=Cc1nnc2sc(C#CC)cn12 | false | CCCC1CC2CCC(CC)C2C1 | c1cn2cnnc2s1 | 189.243 | 53.507 | 1.8052 | 4 | 0 | 20 | 30.19 |
COCC12CCCC(C=C1)S2(=O)=O | COCC12C=CC(CCC1)S2(=O)=O | false | CCCC12CCCC(CC1)C2(C)C | O=S1(=O)C2C=CC1CCC2 | 202.275 | 50.3058 | 0.9087 | 3 | 0 | 27 | 43.37 |
NC1=CC(OC2COC2CO)=CS1 | Nc1cc(OC2COC2CO)cs1 | false | CCC1CCC1CC1CCC(C)C1 | c1cc(OC2COC2)cs1 | 201.247 | 49.9732 | 0.4688 | 5 | 2 | 24 | 64.71 |
CN(OC1=C(C)SN=C1C)C(C)=O | CC(=O)N(C)Oc1c(C)nsc1C | false | CC(C)C(C)CC1C(C)CCC1C | c1cnsc1 | 200.263 | 50.66 | 1.53204 | 4 | 0 | 25 | 42.43 |
C=C1CC(=CC2=C1C(=O)NS2)C#C | C#CC1=Cc2s[nH]c(=O)c2C(=C)C1 | false | CCC1CC(C)C2C(C)CCC2C1 | C=C1CC=Cc2s[nH]c(=O)c21 | 189.239 | 55.4007 | 1.8699 | 2 | 1 | 20 | 32.86 |
CCC(=C)OC(C)=CN(N)C(N)=S | C=C(CC)OC(C)=CN(N)C(N)=S | false | CCC(C)CC(C)CC(C)C(C)C | 201.295 | 57.0848 | 1.2073 | 3 | 2 | 28 | 64.51 | |
CC1=COC2CC2OCS(=O)(=O)N1 | CC1=COC2CC2OCS(=O)(=O)N1 | true | CC1CCC2CC2CCC(C)(C)C1 | O=S1(=O)COC2CC2OC=CN1 | 205.235 | 45.0425 | -0.0877 | 4 | 1 | 24 | 64.63 |
C=CC1=C2C(ONC(=N)C2=C)=NS1 | C=Cc1snc2c1C(=C)C(=N)NO2 | false | CCC1CCC2CCC(C)C(C)C12 | C=C1C(=N)NOc2nscc21 | 193.231 | 52.7294 | 1.67357 | 4 | 2 | 20 | 58 |
CNC1=CC(=O)N=C2SN(N)C=C12 | CNc1cc(=O)nc2sn(N)cc1-2 | false | CCC1CC(C)CC2CC(C)CC12 | O=c1ccc2c[nH]sc-2n1 | 196.235 | 52.6931 | 0.1651 | 6 | 2 | 21 | 72.94 |
CN=C1N(C)SC(CC(C)O)=C1N | CN=c1c(N)c(CC(C)O)sn1C | false | CCC1C(C)CC(CC(C)C)C1C | N=c1ccs[nH]1 | 201.295 | 54.5742 | 0.1226 | 5 | 2 | 28 | 63.54 |
CC1=NSC2=C1N(N=C)C(N)=C2C | C=Nn1c(N)c(C)c2snc(C)c21 | false | CCC1C(C)C(C)C2CCC(C)C12 | c1cc2sncc2[nH]1 | 194.263 | 56.4434 | 1.76054 | 5 | 1 | 23 | 56.2 |
O=S1(=O)OC2C3N=C4NNC(C23)C14 | O=S1(=O)OC2C3N=C4NNC(C32)C41 | false | CC1(C)CC2C3CC4CCC(C32)C41 | O=S1(=O)OC2C3N=C4NNC(C32)C41 | 201.207 | 42.3532 | -2.0295 | 6 | 2 | 20 | 79.79 |
CNC(=O)C1=C(C)C=CC(Cl)=C1C | CNC(=O)c1c(C)ccc(Cl)c1C | false | CCC(C)C1C(C)CCC(C)C1C | c1ccccc1 | 197.665 | 54.3162 | 2.31644 | 1 | 1 | 25 | 29.1 |
CC(O)C1=C2C=C(O)C(=C)C2=NS1 | C=C1C(O)=Cc2c1nsc2C(C)O | false | CC(C)C1CCC2C(C)C(C)CC12 | C=C1C=Cc2csnc21 | 195.243 | 52.3876 | 2.1221 | 4 | 2 | 22 | 53.35 |
CC1C(CNN=C)C1C1=CSN=N1 | C=NNCC1C(C)C1c1csnn1 | false | CCCCC1C(C)C1C1CCCC1 | c1snnc1C1CC1 | 196.279 | 52.8557 | 1.0928 | 5 | 1 | 25 | 50.17 |
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