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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1C(N)C2N1S(=O)(=O)ONC2=O | CC1C(N)C2C(=O)NOS(=O)(=O)N12 | false | CC1CCC(C)(C)C2C(C)C(C)C12 | O=C1NOS(=O)(=O)N2CCC12 | 207.211 | 41.2119 | -2.3074 | 5 | 2 | 22 | 101.73 |
NC12CCCC1C2(O)C1=NN=CS1 | NC12CCCC1C2(O)c1nncs1 | false | CC12CCCC1C2(C)C1CCCC1 | c1nnc(C2C3CCCC32)s1 | 197.263 | 48.0652 | 0.2369 | 5 | 2 | 24 | 72.03 |
NC1=CC(=CS1)C1(N)COCC1=C | C=C1COCC1(N)c1csc(N)c1 | false | CC1CCC(C2(C)CCCC2C)C1 | C=C1COCC1c1ccsc1 | 196.275 | 54.5558 | 1.0707 | 4 | 2 | 25 | 61.27 |
CC1NS(=O)(=O)C1(C)N1CC1C#N | CC1NS(=O)(=O)C1(C)N1CC1C#N | true | CCC1CC1C1(C)C(C)CC1(C)C | O=S1(=O)NCC1N1CC1 | 201.251 | 46.0295 | -0.76812 | 4 | 1 | 24 | 72.97 |
O=C1NSC(CC#N)=C1N1CCC1 | N#CCc1s[nH]c(=O)c1N1CCC1 | false | CCCC1CCC(C)C1C1CCC1 | O=c1[nH]scc1N1CCC1 | 195.247 | 51.0867 | 0.71258 | 4 | 1 | 22 | 59.89 |
O=S1(=O)C2NC1C(CC1CO1)C=C2 | O=S1(=O)C2C=CC(CC3CO3)C1N2 | false | CC1(C)C2CCC(CC3CC3)C1C2 | O=S1(=O)C2C=CC(CC3CO3)C1N2 | 201.247 | 46.6185 | -0.3685 | 4 | 1 | 24 | 58.7 |
CNC1CC1C(=N)N1SC=CC1=O | CNC1CC1C(=N)n1sccc1=O | false | CCC1CC1C(C)C1CCCC1C | N=C(C1CC1)n1sccc1=O | 197.263 | 52.6584 | 0.34307 | 5 | 2 | 24 | 57.88 |
O=C1CC2CC3(CO3)C=C2S1(=O)=O | O=C1CC2CC3(C=C2S1(=O)=O)CO3 | false | CC1CC2CC3(CC3)CC2C1(C)C | O=C1CC2CC3(C=C2S1(=O)=O)CO3 | 200.215 | 43.4168 | 0.0043 | 4 | 0 | 21 | 63.74 |
CN(CCCN)C1=C(C)SC(=O)N1 | Cc1sc(=O)[nH]c1N(C)CCCN | false | CCCCC(C)C1CC(C)CC1C | O=c1[nH]ccs1 | 201.295 | 56.6181 | 0.52982 | 4 | 2 | 28 | 62.12 |
NN1C(=C)OCC(O)C(=C)S1(=O)=O | C=C1OCC(O)C(=C)S(=O)(=O)N1N | false | CC1CCC(C)C(C)C(C)(C)C1C | C=C1NS(=O)(=O)C(=C)CCO1 | 206.223 | 45.185 | -1.1321 | 5 | 2 | 23 | 92.86 |
CC1C2C=C3N(C)C(=S)NN=C3N12 | CC1C2C=C3C(=NNC(=S)N3C)N12 | false | CC1CCC2C(CC3C(C)C32)C1C | S=C1NN=C2C(=CC3CN23)N1 | 194.263 | 54.1037 | 0.09 | 3 | 1 | 23 | 30.64 |
CC1OCC2OC3OC2S(=O)(=O)C13 | CC1OCC2OC3OC2S(=O)(=O)C13 | true | CC1CCC2CC3CC2C(C)(C)C13 | O=S1(=O)C2COCC3OC2OC31 | 206.219 | 41.6558 | -0.7303 | 5 | 0 | 23 | 61.83 |
CCC1OC(C)C1C1=NSC=C1N | CCC1OC(C)C1c1nscc1N | false | CCC1CC(C)C1C1CCCC1C | c1cc(C2COC2)ns1 | 198.291 | 53.8934 | 2.0062 | 4 | 1 | 27 | 48.14 |
OCC1C#CCC=CC2=CC1=CS2 | OCC1C#CCC=Cc2cc1cs2 | false | CCC1CCCCCC2CCC1C2 | C1#CCc2csc(c2)C=CC1 | 190.267 | 55.5728 | 2.2443 | 2 | 1 | 23 | 20.23 |
NC1=C(OC2C=CNC2=O)SC=C1 | Nc1ccsc1OC1C=CNC1=O | false | CC1CCCC1CC1CCCC1C | O=C1NC=CC1Oc1cccs1 | 196.231 | 50.4301 | 0.7212 | 4 | 2 | 21 | 64.35 |
O=S1(=O)C(CNC2CCC=C12)C#N | N#CC1CNC2CCC=C2S1(=O)=O | false | CCC1CCC2CCCC2C1(C)C | O=S1(=O)CCNC2CCC=C21 | 198.247 | 47.4285 | -0.05712 | 4 | 1 | 23 | 69.96 |
CCC1C2NCCCC12NC(N)=S | CCC1C2NCCCC12NC(N)=S | true | CCC1C2CCCCC12CC(C)C | C1CNC2CC2C1 | 199.323 | 57.4578 | 0.3502 | 2 | 3 | 30 | 50.08 |
CC1=C(C)C2OCC2ONC(=S)N1 | CC1=C(C)C2OCC2ONC(=S)N1 | true | CC1CCC2CCC2C(C)C(C)C1 | S=C1NC=CC2OCC2ON1 | 200.263 | 51.8564 | 0.457 | 3 | 2 | 25 | 42.52 |
OC(CCC=O)CC1=COC=C1Cl | O=CCCC(O)Cc1cocc1Cl | false | CCCCC(C)CC1CCCC1C | c1ccoc1 | 202.637 | 48.7268 | 1.8155 | 3 | 1 | 24 | 50.44 |
CC1=C(COS1(=O)=O)C(=O)NC=C | C=CNC(=O)C1=C(C)S(=O)(=O)OC1 | false | CCCC(C)C1CCC(C)(C)C1C | O=S1(=O)C=CCO1 | 203.219 | 45.9115 | -0.1199 | 4 | 1 | 22 | 72.47 |
CC1(CC=NOS1(=O)=O)NCC=C | C=CCNC1(C)CC=NOS1(=O)=O | false | CCCCC1(C)CCCCC1(C)C | O=S1(=O)CCC=NO1 | 204.251 | 49.7185 | 0.2141 | 5 | 1 | 25 | 67.76 |
COC(=C)N=CNN(C=C)C(N)=S | C=CN(NC=NC(=C)OC)C(N)=S | false | CCC(C)CCCC(CC)C(C)C | 200.267 | 56.5981 | 0.326 | 3 | 2 | 25 | 62.88 | |
CCC1C=C(CCO)C2=C1N=NS2 | CCC1C=C(CCO)c2snnc21 | false | CCCC1CC(CC)C2CCCC12 | C1=Cc2snnc2C1 | 196.275 | 52.6208 | 1.8111 | 4 | 1 | 25 | 46.01 |
CC1N2CC=CC3NS(=O)(=O)CC123 | CC1N2CC=CC3NS(=O)(=O)CC312 | false | CC1C2CCCC3CC(C)(C)CC312 | O=S1(=O)CC23CN2CC=CC3N1 | 200.263 | 48.7495 | -0.6993 | 3 | 1 | 25 | 49.18 |
CNC1=NC2=C(S1)C1=NN=CC1C2 | CNc1nc2c(s1)C1=NN=CC1C2 | false | CCC1CC2CC3CCCC3C2C1 | C1=NN=C2c3scnc3CC12 | 192.247 | 53.8837 | 1.1456 | 5 | 1 | 21 | 49.64 |
CN1SC=C(O)C1=NOCCCO | Cn1scc(O)c1=NOCCCO | false | CCCCCCC1C(C)CCC1C | N=c1ccs[nH]1 | 204.251 | 48.1726 | 0.0069 | 6 | 2 | 25 | 66.98 |
CCC1=CSN=C1CNCCOC | CCc1csnc1CNCCOC | false | CCCCCCC1CCCC1CC | c1cnsc1 | 200.307 | 55.0747 | 1.4415 | 4 | 1 | 29 | 34.15 |
CC(O)C1COC2=NSN=C2C=C1 | CC(O)C1C=Cc2nsnc2OC1 | false | CC(C)C1CCC2CCCC2CC1 | C1=Cc2nsnc2OCC1 | 198.247 | 49.6088 | 0.9407 | 5 | 1 | 23 | 55.24 |
CN(C=N)C(=C)C1CNS(=O)(=O)N1 | C=C(C1CNS(=O)(=O)N1)N(C)C=N | false | CCC(C)C(C)C1CCC(C)(C)C1 | O=S1(=O)NCCN1 | 204.255 | 49.5329 | -1.15483 | 3 | 3 | 25 | 85.29 |
CN1N=CC(N)C(=C)C(=O)NC1=S | C=C1C(=O)NC(=S)N(C)N=CC1N | false | CC1CCC(C)C(C)C(C)CC1C | C=C1CC=NNC(=S)NC1=O | 198.251 | 54.1111 | -0.7978 | 4 | 2 | 23 | 70.72 |
N=C1CS(=O)(=O)NN1C1CC=CC1 | N=C1CS(=O)(=O)NN1C1CC=CC1 | true | CC1CC(C)(C)CC1C1CCCC1 | N=C1CS(=O)(=O)NN1C1CC=CC1 | 201.251 | 48.6502 | -0.16773 | 3 | 2 | 24 | 73.26 |
COC(N)=C(C)C(NC(N)=S)=NC | CN=C(NC(N)=S)C(C)=C(N)OC | false | CCC(C)C(C)C(CC)CC(C)C | 202.283 | 57.1765 | -0.3155 | 4 | 3 | 27 | 85.66 | |
OC1CC2C3NCC3C1OS2(=O)=O | O=S1(=O)OC2C(O)CC1C1NCC12 | false | CC1CC2C3CCC3C1CC2(C)C | O=S1(=O)OC2CCC1C1NCC21 | 205.235 | 43.4853 | -1.5638 | 5 | 2 | 24 | 75.63 |
CCC12CC3C(C3S1(=O)=O)N(C)C2 | CCC12CC3C(C3S1(=O)=O)N(C)C2 | true | CCC12CC(C)C3C(C1)C3C2(C)C | O=S1(=O)C2CNC3C(C2)C31 | 201.291 | 50.2548 | 0.2661 | 3 | 0 | 28 | 37.38 |
NCC1(CNS(=O)(=O)C=C)CC1O | C=CS(=O)(=O)NCC1(CN)CC1O | false | CCC(C)(C)CCC1(CC)CC1C | C1CC1 | 206.267 | 49.2307 | -1.241 | 4 | 3 | 27 | 92.42 |
CC1C=NOC1ON1CCNC1=S | CC1C=NOC1ON1CCNC1=S | true | CC1CCCC1CC1CCCC1C | S=C1NCCN1OC1CC=NO1 | 201.251 | 50.9207 | 0.0863 | 4 | 1 | 24 | 46.09 |
CC#CC(N)CCNS(=O)(=O)NO | CC#CC(N)CCNS(=O)(=O)NO | true | CCCC(C)CCCC(C)(C)CC | 207.255 | 47.8871 | -1.4597 | 4 | 4 | 26 | 104.45 | |
NC1(CNC1)C1=C(NC=N)C=CS1 | N=CNc1ccsc1C1(N)CNC1 | false | CCCC1CCCC1C1(C)CCC1 | c1csc(C2CNC2)c1 | 196.279 | 55.4605 | 0.52427 | 4 | 4 | 25 | 73.93 |
CCS(=O)(=O)C1(C)CNCC=C1C | CCS(=O)(=O)C1(C)CNCC=C1C | true | CCC(C)(C)C1(C)CCCCC1C | C1=CCNCC1 | 203.307 | 54.4925 | 0.7293 | 3 | 1 | 30 | 46.17 |
CNNC1=NC(OC(C)=C1Cl)=NC | CN=c1nc(NNC)c(Cl)c(C)o1 | false | CCCC1CC(CC)CC(C)C1C | N=c1nccco1 | 202.645 | 50.4194 | 0.71322 | 5 | 2 | 24 | 62.45 |
O=S(=O)(C#C)N1CCC(CC#N)O1 | C#CS(=O)(=O)N1CCC(CC#N)O1 | false | CCCC1CCC(C(C)(C)CC)C1 | C1CNOC1 | 200.219 | 44.1788 | -0.17352 | 4 | 0 | 21 | 70.4 |
CC1CC1NCC1=C(CN)N=CS1 | CC1CC1NCc1scnc1CN | false | CCC1CCCC1CCC1CC1C | c1ncc(CNC2CC2)s1 | 197.307 | 54.4141 | 1.0998 | 4 | 2 | 28 | 50.94 |
C=C1OC2C(=C)C1CC(=O)S2(=O)=O | C=C1OC2C(=C)C1CC(=O)S2(=O)=O | true | CC1CC2C(C)C1CC(C)C2(C)C | C=C1OC2C(=C)C1CC(=O)S2(=O)=O | 200.215 | 45.1868 | 0.3739 | 4 | 0 | 21 | 60.44 |
COC1=CC2=C(C1O)N(C)C(=O)S2 | COC1=Cc2sc(=O)n(C)c2C1O | false | CCC1CC2CC(C)C(C)C2C1C | O=c1[nH]c2c(s1)C=CC2 | 199.231 | 49.5058 | 0.4811 | 5 | 1 | 22 | 51.46 |
OC1=C2OC(CNN=C)OC2=CS1 | C=NNCC1Oc2csc(O)c2O1 | false | CCCCC1CC2CCC(C)C2C1 | c1scc2c1OCO2 | 200.219 | 48.5795 | 0.7562 | 6 | 2 | 21 | 63.08 |
CC1CC2(N(O)C(=S)NC2=N)C1=O | CC1CC2(C(=N)NC(=S)N2O)C1=O | false | CC1CC(C)C2(CC(C)C2C)C1C | N=C1NC(=S)NC12CCC2=O | 199.235 | 48.6049 | -0.10933 | 4 | 3 | 22 | 76.42 |
CCC1CC2=C(C1)N=C(COC)S2 | CCC1Cc2nc(COC)sc2C1 | false | CCCC1CC2CC(CC)CC2C1 | c1nc2c(s1)CCC2 | 197.303 | 54.016 | 2.4143 | 3 | 0 | 28 | 22.12 |
CN1N=C(C)C(CCO)CNC1=S | CC1=NN(C)C(=S)NCC1CCO | false | CCCC1CCC(C)C(C)CC1C | S=C1NCCC=NN1 | 201.295 | 56.6655 | 0.1808 | 3 | 2 | 28 | 47.86 |
CNC1=C2C=C3CCNN3C2=NS1 | CNc1snc2c1cc1n2NCC1 | false | CCC1CCC2C3CCCC3CC12 | c1snc2c1cc1n2NCC1 | 194.263 | 55.0884 | 1.2391 | 5 | 2 | 23 | 41.88 |
COC(=C)CC1=NC(N)=C(CN)S1 | C=C(Cc1nc(N)c(CN)s1)OC | false | CCC(C)CC1CC(C)C(CC)C1 | c1cscn1 | 199.279 | 54.2708 | 0.8866 | 5 | 2 | 26 | 74.16 |
CC(N)C1C2CN(C=N)C(=S)NC12 | CC(N)C1C2CN(C=N)C(=S)NC21 | false | CCC1CC2C(CC1C)C2C(C)C | S=C1NCC2CC2N1 | 198.295 | 55.6408 | -0.25463 | 3 | 3 | 27 | 65.14 |
CS(=O)(=O)CC=C(CC#N)C1CN1 | CS(=O)(=O)CC=C(CC#N)C1CN1 | true | CCCC(CCC(C)(C)C)C1CC1 | C1CN1 | 200.263 | 49.8145 | -0.15712 | 4 | 1 | 25 | 79.87 |
NN1SC2=C(C(CC=C)OC2)C1=O | C=CCC1OCc2sn(N)c(=O)c21 | false | CCCC1CCC2CC(C)C(C)C12 | O=c1[nH]sc2c1COC2 | 198.247 | 51.0734 | 0.771 | 5 | 1 | 23 | 57.25 |
CCOC1=CC2=CC=CC(Cl)=C2C1 | CCOC1=Cc2cccc(Cl)c2C1 | false | CCCC1CC2CCCC(C)C2C1 | C1=Cc2ccccc2C1 | 194.661 | 54.759 | 3.2735 | 1 | 0 | 24 | 9.23 |
CNN1C2CCOC=C2N(N)C1=S | CNN1C(=S)N(N)C2=COCCC21 | false | CCC1C(C)C(C)C2CCCCC12 | S=C1NC2=COCCC2N1 | 200.267 | 51.9631 | -0.4727 | 4 | 2 | 25 | 53.76 |
CCC1=COS(=O)(=O)C1OCC=O | CCC1=COS(=O)(=O)C1OCC=O | true | CCCCC1C(CC)CCC1(C)C | O=S1(=O)CC=CO1 | 206.219 | 44.1828 | 0.1819 | 5 | 0 | 23 | 69.67 |
CCC1=C(O)C(=N)C(C)=C(Cl)C=C1 | CCc1ccc(Cl)c(C)c(=N)c1O | false | CCC1CCC(C)C(C)C(C)C1C | N=c1cccccc1 | 197.665 | 53.0865 | 2.39589 | 2 | 2 | 25 | 44.08 |
CS(=O)(=O)C12C(CC1=O)NCC2=C | C=C1CNC2CC(=O)C12S(C)(=O)=O | false | CC1CCC2CC(C)C12C(C)(C)C | C=C1CNC2CC(=O)C12 | 201.247 | 48.1295 | -0.7294 | 4 | 1 | 24 | 63.24 |
CC1CC11CC=CCC1S(O)(=O)=O | CC1CC12CC=CCC2S(=O)(=O)O | false | CC1CC12CCCCC2C(C)(C)C | C1=CCC2(CC1)CC2 | 202.275 | 49.9246 | 1.619 | 2 | 1 | 27 | 54.37 |
NC1=NNC2=C1S(=O)(=O)N=CC2=C | C=C1C=NS(=O)(=O)c2c(N)n[nH]c21 | false | CC1CCC(C)(C)C2C(C)CCC12 | C=C1C=NS(=O)(=O)c2cn[nH]c21 | 198.207 | 47.7119 | -0.2218 | 4 | 2 | 19 | 101.2 |
NC1CCC2(CN2)CN(O)S1(=O)=O | NC1CCC2(CN2)CN(O)S1(=O)=O | true | CC1CCC2(CC2)CC(C)C1(C)C | O=S1(=O)CCCC2(CN2)CN1 | 207.255 | 45.3554 | -1.572 | 5 | 3 | 26 | 105.57 |
CCC1C(NC)C1S(=O)(=O)C(C)O | CCC1C(NC)C1S(=O)(=O)C(C)O | true | CCC1C(CC)C1C(C)(C)C(C)C | C1CC1 | 207.295 | 51.0173 | -0.2641 | 4 | 2 | 30 | 66.4 |
CC1=CCC(C2NC12)S(=O)(=O)C=C | C=CS(=O)(=O)C1CC=C(C)C2NC21 | false | CCC(C)(C)C1CCC(C)C2CC21 | C1=CC2NC2CC1 | 199.275 | 51.9905 | 0.6037 | 3 | 1 | 26 | 56.08 |
OC(=O)C1CC2=NCCN2C(=S)N1 | O=C(O)C1CC2=NCCN2C(=S)N1 | false | CC(C)C1CC(C)C2CCCC2C1 | S=C1NCCC2=NCCN12 | 199.235 | 50.7825 | -0.5681 | 3 | 2 | 22 | 64.93 |
CC1CC2(CC2O)C2=NSC(=O)N12 | CC1CC2(CC2O)c2nsc(=O)n21 | false | CC1CCC2C1C(C)CC21CC1C | O=c1snc2n1CCC21CC1 | 198.247 | 48.0038 | 0.2719 | 5 | 1 | 23 | 55.12 |
O=S1(=O)CN2CC22CN=CNC2=C1 | O=S1(=O)C=C2NC=NCC23CN3C1 | false | CC1(C)CC2CCCCC23CC3C1 | O=S1(=O)C=C2NC=NCC23CN3C1 | 199.235 | 47.8015 | -1.1004 | 5 | 1 | 22 | 61.54 |
CONC1=NN(C)C2=C1C(Cl)=CO2 | CONc1nn(C)c2occ(Cl)c12 | false | CCCC1CC(C)C2CCC(C)C12 | c1cc2cn[nH]c2o1 | 201.613 | 48.6217 | 1.793 | 5 | 1 | 21 | 52.22 |
CCN1CC(CC#CC)=CNC1=S | CC#CCC1=CNC(=S)N(CC)C1 | false | CCCCC1CCC(C)C(CC)C1 | S=C1NC=CCN1 | 194.303 | 59.1307 | 1.4937 | 1 | 1 | 27 | 15.27 |
NC(=N)C1=CC2=C(OCO1)C=NS2 | N=C(N)C1=Cc2sncc2OCO1 | false | CC(C)C1CCCC2CCCC2C1 | C1=Cc2sncc2OCO1 | 197.219 | 48.5851 | 0.78647 | 5 | 2 | 20 | 81.22 |
CC1C2NS(=O)(=O)C(=CN)C1C2=O | CC1C2NS(=O)(=O)C(=CN)C1C2=O | true | CCC1C2C(C)C(CC1(C)C)C2C | C=C1C2CC(NS1(=O)=O)C2=O | 202.235 | 45.7749 | -1.0769 | 4 | 2 | 23 | 89.26 |
CC1C=C(OC=CS1(=O)=O)C1CN1 | CC1C=C(C2CN2)OC=CS1(=O)=O | false | CC1CC(C2CC2)CCCC1(C)C | O=S1(=O)C=COC(C2CN2)=CC1 | 201.247 | 48.4805 | 0.1468 | 4 | 1 | 24 | 65.31 |
CCCC1=C(C)CCS(=O)(=O)C1C | CCCC1=C(C)CCS(=O)(=O)C1C | true | CCCC1C(C)CCC(C)(C)C1C | O=S1(=O)CC=CCC1 | 202.319 | 55.4738 | 2.31 | 2 | 0 | 31 | 34.14 |
CC1CC2=C(O1)SC(=C2)C(=C)C=O | C=C(C=O)c1cc2c(s1)OC(C)C2 | false | CCC(C)C1CC2CC(C)CC2C1 | c1cc2c(s1)OCC2 | 194.255 | 53.211 | 2.2836 | 3 | 0 | 23 | 26.3 |
CN1C(CO)=NN2SC(=O)C(C)=C12 | Cc1c(=O)sn2nc(CO)n(C)c12 | false | CCC1CC2CC(C)C(C)C2C1C | O=c1cc2[nH]cnn2s1 | 199.235 | 48.9698 | -0.10478 | 6 | 1 | 22 | 59.53 |
O=S1(=O)NC=CON2C=C(O1)C=N2 | O=S1(=O)NC=COn2cc(cn2)O1 | false | CC1(C)CCCCC2CCC(C2)C1 | O=S1(=O)NC=COn2cc(cn2)O1 | 203.179 | 40.6305 | -0.9903 | 6 | 1 | 18 | 82.45 |
C=C1CC2CC1NC2C1=NN=NS1 | C=C1CC2CC1NC2c1nnns1 | false | CC1CC2CC1CC2C1CCCC1 | C=C1CC2CC1NC2c1nnns1 | 194.263 | 49.2327 | 0.9122 | 5 | 1 | 23 | 50.7 |
CNC(C)C(CC=O)OS(C)(=O)=O | CNC(C)C(CC=O)OS(C)(=O)=O | true | CCCC(CC(C)(C)C)C(C)CC | 209.267 | 48.9195 | -0.4719 | 5 | 1 | 28 | 72.47 | |
CCCC(=C)C1OCC2=NSN=C12 | C=C(CCC)C1OCc2nsnc21 | false | CCCC(C)C1CCC2CCCC21 | C1OCc2nsnc21 | 196.275 | 51.487 | 2.4657 | 4 | 0 | 25 | 35.01 |
CC(C=O)N1C(=C)C=CCNC1=S | C=C1C=CCNC(=S)N1C(C)C=O | false | CCC(C)C1C(C)CCCCC1C | C=C1C=CCNC(=S)N1 | 196.275 | 56.2457 | 0.8338 | 2 | 1 | 25 | 32.34 |
CS(=O)(=O)CN=C(NO)N(O)C=C | C=CN(O)C(=NCS(C)(=O)=O)NO | false | CCC(C)C(CC)CCC(C)(C)C | 209.227 | 45.8905 | -0.842 | 5 | 3 | 24 | 102.23 | |
CCC(=C)C1=CC(C#N)=C(CC)S1 | C=C(CC)c1cc(C#N)c(CC)s1 | false | CCC(C)C1CC(CC)C(CC)C1 | c1ccsc1 | 191.299 | 57.737 | 3.60538 | 2 | 0 | 26 | 23.79 |
NC1=NC(=CS1)C1CCC(O1)C=C | C=CC1CCC(c2csc(N)n2)O1 | false | CCC1CCC(C2CCC(C)C2)C1 | c1nc(C2CCCO2)cs1 | 196.275 | 53.5714 | 2.1314 | 4 | 1 | 25 | 48.14 |
NC1=C(Cl)C2=C(N1)C(CO)C1OC21 | Nc1[nH]c2c(c1Cl)C1OC1C2CO | false | CCC1C2CC2C2C(C)C(C)CC12 | c1cc2c([nH]1)CC1OC21 | 200.625 | 47.6559 | 0.7797 | 3 | 3 | 22 | 74.57 |
OCC=CCC1=C(Cl)C(=CS1)C#C | C#Cc1csc(CC=CCO)c1Cl | false | CCCCCC1CCC(CC)C1C | c1ccsc1 | 212.701 | 57.1938 | 2.4738 | 2 | 1 | 22 | 20.23 |
CC(C)=COC1=C(C)SC(=N)N1O | CC(C)=COc1c(C)sc(=N)n1O | false | CC(C)CCC1C(C)CC(C)C1C | N=c1[nH]ccs1 | 200.263 | 50.1442 | 1.87729 | 5 | 2 | 25 | 58.24 |
COC(CN=C1N=NSN1C)=CC | CC=C(CN=c1nnsn1C)OC | false | CCC(CC)CCC1CCCC1C | N=c1nns[nH]1 | 200.267 | 50.076 | 0.3275 | 6 | 0 | 25 | 52.3 |
CC1=NN(C=CS(C)(=O)=O)C=NC1 | CC1=NN(C=CS(C)(=O)=O)C=NC1 | true | CC1CCCC(CCC(C)(C)C)C1 | C1=NCC=NN1 | 201.251 | 52.2908 | 0.222 | 5 | 0 | 24 | 62.1 |
OCC1COC2=C(SC=C2)C1C=C | C=CC1c2sccc2OCC1CO | false | CCC1CCC2CCCC2C1CC | c1cc2c(s1)CCCO2 | 196.271 | 53.3278 | 2.0186 | 3 | 1 | 25 | 29.46 |
CCNC1=C(C)C=C(N)C(C)=C1Cl | CCNc1c(C)cc(N)c(C)c1Cl | false | CCCC1C(C)CC(C)C(C)C1C | c1ccccc1 | 198.697 | 59.5021 | 2.97084 | 2 | 2 | 28 | 38.05 |
CC1CNC(C=O)S(=O)(=O)NOC1 | CC1CNC(C=O)S(=O)(=O)NOC1 | true | CCC1CCC(C)CCCC1(C)C | O=S1(=O)CNCCCON1 | 208.239 | 45.0262 | -1.3983 | 5 | 2 | 25 | 84.5 |
CC1C2CCC(C1(C)O)S(=O)(=O)N2 | CC1C2CCC(C1(C)O)S(=O)(=O)N2 | true | CC1C2CCC(C(C)(C)C2)C1(C)C | O=S1(=O)NC2CCC1CC2 | 205.279 | 48.6533 | -0.1625 | 3 | 2 | 28 | 66.4 |
CNNC1=NSC(C)=C1C(O)CO | CNNc1nsc(C)c1C(O)CO | false | CCCC1CCC(C)C1C(C)CC | c1cnsc1 | 203.267 | 51.579 | 0.02352 | 6 | 4 | 26 | 77.41 |
CON1C2CC(C2)C(C)N(C)C1=S | CON1C(=S)N(C)C(C)C2CC1C2 | false | CCC1C2CC(C2)C(C)C(C)C1C | S=C1NCC2CC(C2)N1 | 200.307 | 55.183 | 1.2472 | 2 | 0 | 29 | 15.71 |
CC1(CS(=O)(=O)N1)C1=CN=CN1N | CC1(c2cncn2N)CS(=O)(=O)N1 | false | CC1CCCC1C1(C)CC(C)(C)C1 | O=S1(=O)CC(c2cnc[nH]2)N1 | 202.239 | 46.6519 | -1.2549 | 5 | 2 | 23 | 90.01 |
C=C1OCC2NC(=S)N(OC12)C=N | C=C1OCC2NC(=S)N(C=N)OC12 | false | CCC1CC2C(C)CCC2CC1C | C=C1OCC2NC(=S)NOC12 | 199.235 | 50.1094 | -0.00373 | 4 | 2 | 22 | 57.58 |
CC(=CC=NN)C1=CN=C(S1)C#C | C#Cc1ncc(C(C)=CC=NN)s1 | false | CCCCC(C)C1CCC(CC)C1 | c1cscn1 | 191.259 | 56.3794 | 1.4722 | 4 | 1 | 22 | 51.27 |
NN=C1C=C(C=C)C(=O)NS1(=O)=O | C=CC1=CC(=NN)S(=O)(=O)NC1=O | false | CCC1CC(CC)C(C)(C)CC1C | N=C1C=CC(=O)NS1(=O)=O | 201.207 | 46.9649 | -1.1694 | 5 | 2 | 20 | 101.62 |
CC1C2OCOC3=NSN=C3OC12 | CC1C2OCOc3nsnc3OC12 | false | CC1C2CCCC3CCCC3CC12 | C1Oc2nsnc2OC2CC2O1 | 200.219 | 43.857 | 0.6703 | 6 | 0 | 21 | 53.47 |
CC(N)CC(C)(N)C1=CSC=C1C | Cc1cscc1C(C)(N)CC(C)N | false | CC(C)CC(C)(C)C1CCCC1C | c1ccsc1 | 198.335 | 58.8618 | 1.96772 | 3 | 2 | 31 | 52.04 |
CCCC1(C)OC2=CSC=C2C1C | CCCC1(C)Oc2cscc2C1C | false | CCCC1(C)CC2CCCC2C1C | c1scc2c1CCO2 | 196.315 | 56.675 | 3.8028 | 2 | 0 | 29 | 9.23 |
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