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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCC1CC(CN2CCS2(=O)=O)C1 | CCC1CC(CN2CCS2(=O)=O)C1 | true | CCC1CC(CC2CCC2(C)C)C1 | O=S1(=O)CCN1CC1CCC1 | 203.307 | 51.8648 | 1.068 | 2 | 0 | 30 | 37.38 |
CC1(C)NC2CC22CNS(=O)(=O)C12 | CC1(C)NC2CC23CNS(=O)(=O)C13 | false | CC1(C)CCC23CC2CC(C)(C)C13 | O=S1(=O)NCC23CC2NCC31 | 202.279 | 48.7632 | -0.5715 | 3 | 2 | 27 | 58.2 |
OC1CNS(=O)(=O)NC(=C)C(O)C1 | C=C1NS(=O)(=O)NCC(O)CC1O | false | CC1CCC(C)(C)CC(C)C(C)C1 | C=C1CCCCNS(=O)(=O)N1 | 208.239 | 45.8288 | -1.9504 | 4 | 4 | 25 | 98.66 |
CN(O)C(=S)N1CC1C#CC1CO1 | CN(O)C(=S)N1CC1C#CC1CO1 | true | CC(C)C(C)C1CC1CCC1CC1 | C(#CC1CO1)C1CN1 | 198.247 | 50.1575 | -0.3213 | 3 | 1 | 23 | 39.01 |
CC=C(NS(=O)(=O)C=O)C1(C)CC1 | CC=C(NS(=O)(=O)C=O)C1(C)CC1 | true | CCC(CC(C)(C)CC)C1(C)CC1 | C1CC1 | 203.263 | 49.904 | 0.7999 | 3 | 1 | 26 | 63.24 |
CCC1NC(C)C(=N)NOS1(=O)=O | CCC1NC(C)C(=N)NOS1(=O)=O | true | CCC1CC(C)C(C)CCC1(C)C | N=C1CNCS(=O)(=O)ON1 | 207.255 | 47.5439 | -0.45753 | 5 | 3 | 26 | 91.28 |
NC(=S)N1CC11CC2CC(C1)C2O | NC(=S)N1CC12CC1CC(C2)C1O | false | CC(C)C1CC12CC1CC(C2)C1C | C1C2CC1CC1(CN1)C2 | 198.291 | 53.0602 | 0.0752 | 2 | 2 | 27 | 49.26 |
O=S1(=O)OC=C2OC3(CC3C12)C#C | C#CC12CC1C1C(=COS1(=O)=O)O2 | false | CCC12CC3CCC(C)(C)C3C1C2 | O=S1(=O)OC=C2OC3CC3C21 | 198.199 | 42.6318 | -0.0215 | 4 | 0 | 19 | 52.6 |
CC1NC(=S)N(C=C1)S(=O)(=O)C=O | CC1C=CN(S(=O)(=O)C=O)C(=S)N1 | false | CCC(C)(C)C1CCC(C)CC1C | S=C1NC=CCN1 | 220.275 | 51.845 | -0.4013 | 4 | 1 | 21 | 66.48 |
C=CC1=NOS(=O)(=O)CC1N1CC1 | C=CC1=NOS(=O)(=O)CC1N1CC1 | true | CCC1CCC(C)(C)CC1C1CC1 | O=S1(=O)CC(N2CC2)C=NO1 | 202.235 | 47.8648 | -0.4274 | 5 | 0 | 23 | 58.74 |
NC(=N)CS(=O)(=O)C1=CC=NC1=O | N=C(N)CS(=O)(=O)C1=CC=NC1=O | false | CC(C)CC(C)(C)C1CCCC1C | O=C1C=CC=N1 | 201.207 | 47.2829 | -1.16793 | 4 | 2 | 20 | 113.44 |
CNC1=C(OC)C2=CSC(N)=C2N1 | CNc1[nH]c2c(N)scc2c1OC | false | CCC1CC2C(C)CCC2C1CC | c1cc2cscc2[nH]1 | 197.263 | 56.6868 | 1.8619 | 4 | 3 | 24 | 63.07 |
OCC1=C(C=CC1)N1C=NSC1=O | O=c1sncn1C1=C(CO)CC=C1 | false | CCC1CCCC1C1CCCC1C | O=c1sncn1C1=CCC=C1 | 196.231 | 50.4328 | 0.4681 | 5 | 1 | 21 | 55.12 |
OC1C=CC2=NS(=O)(=O)C(C#N)=C12 | N#CC1=C2C(=NS1(=O)=O)C=CC2O | false | CCC1C2C(C)CCC2CC1(C)C | O=S1(=O)C=C2CC=CC2=N1 | 196.187 | 44.1406 | -0.52082 | 4 | 1 | 17 | 90.52 |
CC(=O)OC1=CSC(=N1)C#CCO | CC(=O)Oc1csc(C#CCO)n1 | false | CCCCC1CCC(CC(C)C)C1 | c1cscn1 | 197.215 | 47.3868 | 0.4122 | 5 | 1 | 20 | 59.42 |
CC1=C(Cl)C2=C(NCCNN=C2)S1 | Cc1sc2c(c1Cl)C=NNCCN2 | false | CC1CC2CCCCCCC2C1C | C1=NNCCNc2sccc21 | 215.709 | 58.1524 | 2.05892 | 4 | 2 | 23 | 36.42 |
CC1=CC(=CN1O)N1CCS1(=O)=O | Cc1cc(N2CCS2(=O)=O)cn1O | false | CC1CC(C2CCC2(C)C)CC1C | O=S1(=O)CCN1c1cc[nH]c1 | 202.235 | 47.4863 | 0.18362 | 4 | 1 | 23 | 62.54 |
CNC1=NN=C2N1CCCS2(=O)=O | CNc1nnc2n1CCCS2(=O)=O | false | CCC1CCC2C1CCCC2(C)C | O=S1(=O)CCCn2cnnc21 | 202.239 | 46.2385 | -0.5028 | 6 | 1 | 23 | 76.88 |
OC1C2NN=CC2S(=O)(=O)C1C=O | O=CC1C(O)C2NN=CC2S1(=O)=O | false | CCC1C(C)C2CCCC2C1(C)C | O=S1(=O)CCC2NN=CC21 | 204.207 | 43.9823 | -2.3306 | 6 | 2 | 21 | 95.83 |
OC1C(=C)OC2C=NN=C2S1(=O)=O | C=C1OC2C=NN=C2S(=O)(=O)C1O | false | CC1CC2CCCC2C(C)(C)C1C | C=C1CS(=O)(=O)C2=NN=CC2O1 | 202.191 | 44.8666 | -0.97 | 6 | 1 | 19 | 88.32 |
CC=CC1CC2=C(N)NSC2=NN1 | CC=CC1CC2=C(N)NSC2=NN1 | true | CCCC1CCC2CCC(C)C2C1 | C1=C2CCNN=C2SN1 | 196.279 | 55.7298 | 0.6596 | 5 | 3 | 25 | 62.44 |
OC1CC(=O)ON=C1C1=CSN=C1 | O=C1CC(O)C(c2cnsc2)=NO1 | false | CC1CCC(C2CCCC2)C(C)C1 | O=C1CCC(c2cnsc2)=NO1 | 198.203 | 45.3668 | 0.155 | 6 | 1 | 19 | 71.78 |
CCC(CS(O)(=O)=O)(C#N)C(C)O | CCC(C#N)(CS(=O)(=O)O)C(C)O | false | CCC(CC)(CC(C)(C)C)C(C)C | 207.251 | 46.4334 | 0.17498 | 4 | 2 | 26 | 98.39 | |
COC1OCC2=C(C1C)C(N)=CS2 | COC1OCc2scc(N)c2C1C | false | CCC1CCC2CCC(C)C2C1C | c1cc2c(s1)COCC2 | 199.275 | 52.7324 | 1.9365 | 4 | 1 | 26 | 44.48 |
CC1=C(C2OCC2C#C)C(Cl)=CS1 | C#CC1COC1c1c(Cl)csc1C | false | CCC1CCC1C1C(C)CCC1C | c1cc(C2CCO2)cs1 | 212.701 | 55.082 | 3.03062 | 2 | 0 | 22 | 9.23 |
NC1C2N=CN(O)C12C1=CC=CS1 | NC1C2N=CN(O)C12c1cccs1 | false | CC1CCC2C(C)C12C1CCCC1 | C1=NC2CC2(c2cccs2)N1 | 195.247 | 49.8779 | 0.386 | 5 | 2 | 22 | 61.85 |
NC(=S)NC(=C)C1CNCCNC1 | C=C(NC(N)=S)C1CNCCNC1 | false | CC(C)CC(C)C1CCCCCC1 | C1CNCCNC1 | 200.311 | 58.2905 | -0.8577 | 3 | 4 | 29 | 62.11 |
CS(=O)(=O)NCC=C(CN)N=CN | CS(=O)(=O)NCC=C(CN)N=CN | true | CCCC(CC)CCCC(C)(C)C | 206.271 | 52.6633 | -1.6348 | 4 | 3 | 27 | 110.57 | |
OC(C#C)C12CC1CC(=C)S2(=O)=O | C#CC(O)C12CC1CC(=C)S2(=O)=O | false | CCC(C)C12CC1CC(C)C2(C)C | C=C1CC2CC2S1(=O)=O | 198.243 | 48.3546 | 0.0714 | 3 | 1 | 23 | 54.37 |
CC1NC1C1CC(O)CNC(=S)N1 | CC1NC1C1CC(O)CNC(=S)N1 | true | CC1CCC(C)CC(C2CC2C)C1 | S=C1NCCCC(C2CN2)N1 | 201.295 | 54.5339 | -1.056 | 3 | 4 | 28 | 66.23 |
NC(=S)NCC=CCC(=C)CC=O | C=C(CC=O)CC=CCNC(N)=S | false | CCCC(C)CCCCCC(C)C | 198.291 | 58.3661 | 0.9111 | 2 | 2 | 27 | 55.12 | |
CC(=N)N1C2C1S(=O)(=O)C1CC2C1 | CC(=N)N1C2C3CC(C3)S(=O)(=O)C21 | false | CC(C)C1C2C3CC(C3)C(C)(C)C12 | O=S1(=O)C2CC(C2)C2NC21 | 200.263 | 48.2475 | 0.20087 | 3 | 1 | 25 | 61 |
CCCC(O)C1CCS(=O)(=O)C1=C | C=C1C(C(O)CCC)CCS1(=O)=O | false | CCCC(C)C1CCC(C)(C)C1C | C=C1CCCS1(=O)=O | 204.291 | 51.9486 | 1.0958 | 3 | 1 | 29 | 54.37 |
CC1(CCCS(C)(=O)=O)OC1C=O | CC1(CCCS(C)(=O)=O)OC1C=O | true | CCC1CC1(C)CCCC(C)(C)C | C1CO1 | 206.263 | 48.2868 | 0.1676 | 4 | 0 | 27 | 63.74 |
CC1=C2OCCNCCC(O1)=C2Cl | Cc1oc2c(Cl)c1OCCNCC2 | false | CC1CC2CCCCCCC1C2C | c1oc2cc1OCCNCC2 | 201.653 | 50.5237 | 1.76592 | 3 | 1 | 25 | 34.4 |
NC(CC#C)C1=C(C#C)C(Cl)=CO1 | C#CCC(N)c1occ(Cl)c1C#C | false | CCCC(C)C1CCC(C)C1CC | c1ccoc1 | 193.633 | 52.0314 | 1.9374 | 2 | 1 | 21 | 39.16 |
CC(=C)COCCC1=NSC=C1C | C=C(C)COCCc1nscc1C | false | CC(C)CCCCC1CCCC1C | c1cnsc1 | 197.303 | 56.188 | 2.58672 | 3 | 0 | 28 | 22.12 |
CCC1(C=C)N(N)C(=S)N(O)C1=C | C=CC1(CC)C(=C)N(O)C(=S)N1N | false | CCC1(CC)C(C)C(C)C(C)C1C | C=C1CNC(=S)N1 | 199.279 | 54.6089 | 1.0003 | 3 | 2 | 26 | 52.73 |
CC1=C(C=O)N(N=N1)C1=CC=NS1 | Cc1nnn(-c2ccns2)c1C=O | false | CCC1C(C)CCC1C1CCCC1 | c1cn(-c2ccns2)nn1 | 194.219 | 47.1555 | 0.84472 | 6 | 0 | 19 | 60.67 |
NC1C=C2OC=NN2S(=O)(=O)C1=C | C=C1C(N)C=C2OC=NN2S1(=O)=O | false | CC1CC2CCCC2C(C)(C)C1C | C=C1CC=C2OC=NN2S1(=O)=O | 201.207 | 45.5342 | -0.7123 | 5 | 1 | 20 | 84.99 |
O=C1CCC=C2C1CC1=C2C=NS1 | O=C1CCC=C2c3cnsc3CC12 | false | CC1CCCC2C1CC1CCCC12 | O=C1CCC=C2c3cnsc3CC12 | 191.255 | 51.526 | 2.0617 | 3 | 0 | 22 | 29.96 |
NS(=O)(=O)C12CC(O)(C=C1)C2CO | NS(=O)(=O)C12C=CC(O)(C1)C2CO | false | CCC1C2(C)CCC1(C(C)(C)C)C2 | C1=CC2CC1C2 | 205.235 | 45.1208 | -1.6732 | 4 | 3 | 24 | 100.62 |
CC1CN1CC(=O)C1=NC(=O)NS1 | CC1CN1CC(=O)c1nc(=O)[nH]s1 | false | CC1CCC(C(C)CC2CC2C)C1 | O=C(CN1CC1)c1nc(=O)[nH]s1 | 199.235 | 48.1002 | -0.2818 | 5 | 1 | 22 | 65.83 |
NCC(=N)NCC1=C(O)C(Cl)=CO1 | N=C(CN)NCc1occ(Cl)c1O | false | CCC(C)CCC1CCC(C)C1C | c1ccoc1 | 203.629 | 49.0036 | 0.66417 | 4 | 4 | 23 | 95.27 |
O=S1(=O)C2=CC3C4CC1(CC34)OC2 | O=S1(=O)C2=CC3C4CC1(CC34)OC2 | true | CC1(C)C2CCC13CC1C(C2)C1C3 | O=S1(=O)C2=CC3C4CC1(CC34)OC2 | 198.243 | 45.3898 | 0.6812 | 3 | 0 | 23 | 43.37 |
COC1=C(O)SC(CNC(C)=N)=N1 | COc1nc(CNC(C)=N)sc1O | false | CCC1CC(CCC(C)C)CC1C | c1cscn1 | 201.251 | 50.5712 | 0.94407 | 5 | 3 | 24 | 78.23 |
CNC1=NSC2=C1C(OC2C)=CC | CC=C1OC(C)c2snc(NC)c21 | false | CCC1CCC2C(C)CC(CC)C12 | C=C1OCc2sncc21 | 196.275 | 54.8117 | 2.6368 | 4 | 1 | 25 | 34.15 |
OC1=C2OC(CC2(O)CC#C)=C1Cl | C#CCC1(O)Cc2oc1c(O)c2Cl | false | CCCC1(C)CC2CC1C(C)C2C | c1cc2oc1CC2 | 198.605 | 46.4336 | 1.4056 | 3 | 2 | 20 | 53.6 |
NC1COC2C1NS(=O)(=O)C2C=C | C=CC1C2OCC(N)C2NS1(=O)=O | false | CCC1C2CCC(C)C2CC1(C)C | O=S1(=O)CC2OCCC2N1 | 204.251 | 47.5439 | -1.4313 | 4 | 2 | 25 | 81.42 |
CCC1=CN2C(S1)=NCCCC2=C | C=C1CCCN=C2SC(CC)=CN12 | false | CCC1CC2CCCCC(C)C2C1 | C=C1CCCN=C2SC=CN12 | 194.303 | 58.48 | 2.9501 | 3 | 0 | 27 | 15.6 |
CC1=C(Cl)C2=NN1NCCCOC2 | Cc1c(Cl)c2nn1NCCCOC2 | false | CC1C2CCCCCCC(C2)C1C | c1cn2nc1COCCCN2 | 201.657 | 50.4747 | 1.30872 | 4 | 1 | 25 | 39.08 |
CCC(C(O)C1CO1)N(O)C(N)=S | CCC(C(O)C1CO1)N(O)C(N)=S | true | CCC(C(C)C(C)C)C(C)C1CC1 | C1CO1 | 206.267 | 50.2367 | -0.5405 | 4 | 3 | 27 | 82.25 |
O=S1(=O)OC=CC2NC12C=CC#C | C#CC=CC12NC1C=COS2(=O)=O | false | CCCCC12CC1CCCC2(C)C | O=S1(=O)OC=CC2NC21 | 197.215 | 46.7725 | -0.2824 | 4 | 1 | 20 | 65.31 |
CCC(O)C1=CSC(CC=NN)=C1 | CCC(O)c1csc(CC=NN)c1 | false | CCCCC1CCC(C(C)CC)C1 | c1ccsc1 | 198.291 | 55.9532 | 1.6785 | 4 | 2 | 27 | 58.61 |
CC(OS(=O)(=O)C(N)C1CC1)=NO | CC(=NO)OS(=O)(=O)C(N)C1CC1 | false | CCC(C)CC(C)(C)C(C)C1CC1 | C1CC1 | 208.239 | 45.5997 | -0.1648 | 6 | 2 | 25 | 101.98 |
OS(=O)(=O)C1=CCOC11CCCC1 | O=S(=O)(O)C1=CCOC12CCCC2 | false | CC(C)(C)C1CCCC12CCCC2 | C1=CC2(CCCC2)OC1 | 204.247 | 46.7826 | 1.1011 | 3 | 1 | 25 | 63.6 |
C=NN1C2COC(C3OC23)S1(=O)=O | C=NN1C2COC(C3OC32)S1(=O)=O | false | CCC1C2CCC(C3CC23)C1(C)C | O=S1(=O)NC2COC1C1OC21 | 204.207 | 42.4968 | -1.2603 | 5 | 0 | 21 | 71.5 |
OC1=CSC(C=NN2CC2C#N)=C1 | N#CC1CN1N=Cc1cc(O)cs1 | false | CCC1CC1CCC1CCC(C)C1 | C(=NN1CC1)c1cccs1 | 193.231 | 49.6848 | 0.99538 | 5 | 1 | 20 | 59.39 |
C=C1CC(C#N)(C#N)S(=O)(=O)C=C1 | C=C1C=CS(=O)(=O)C(C#N)(C#N)C1 | false | CCC1(CC)CC(C)CCC1(C)C | C=C1C=CS(=O)(=O)CC1 | 194.215 | 45.7738 | 0.66076 | 4 | 0 | 19 | 81.72 |
OC(=O)C1=NSC=C1CCCC=O | O=CCCCc1csnc1C(=O)O | false | CCCCCC1CCCC1C(C)C | c1cnsc1 | 199.231 | 48.0753 | 1.3629 | 4 | 1 | 22 | 67.26 |
CC1(C#C)C2CC(C2)C2=C1SC=C2 | C#CC1(C)c2sccc2C2CC1C2 | false | CCC1(C)C2CC(C2)C2CCCC21 | c1cc2c(s1)CC1CC2C1 | 188.295 | 55.969 | 3.1462 | 1 | 0 | 25 | 0 |
CNNC(=S)N1CCOC(C1)OC | CNNC(=S)N1CCOC(OC)C1 | false | CCCC(C)C1CCCC(CC)C1 | C1COCCN1 | 205.283 | 53.1154 | -0.7 | 4 | 2 | 28 | 45.76 |
CN1C2C1S(=O)(=O)NC(C)=NC2=C | C=C1N=C(C)NS(=O)(=O)C2C1N2C | false | CC1CC(C)C2C(C)C2C(C)(C)C1 | C=C1N=CNS(=O)(=O)C2NC12 | 201.251 | 49.6435 | -0.5084 | 4 | 1 | 24 | 61.54 |
CN(C(=O)CN)C1=CSC(O)=C1O | CN(C(=O)CN)c1csc(O)c1O | false | CCC(C)C(C)C1CCC(C)C1C | c1ccsc1 | 202.235 | 50.113 | 0.0808 | 5 | 3 | 23 | 86.79 |
NC(=S)N1CC2=CCON=CC2=C1 | NC(=S)N1C=C2C=NOCC=C2C1 | false | CC(C)C1CC2CCCCCC2C1 | C1=NOCC=C2CNC=C12 | 195.247 | 54.1014 | 0.3719 | 3 | 1 | 22 | 50.85 |
CCC1C(C)C2=C(Cl)C=C(CC)N12 | CCc1cc(Cl)c2n1C(CC)C2C | false | CCC1CC(C)C2C(C)C(CC)C12 | c1cc2n(c1)CC2 | 197.709 | 56.563 | 3.7721 | 1 | 0 | 29 | 4.93 |
CC1(CCO)CNC(N)=CS1(=O)=O | CC1(CCO)CNC(N)=CS1(=O)=O | true | CCCC1(C)CCC(C)CC1(C)C | O=S1(=O)C=CNCC1 | 206.267 | 49.3007 | -1.0969 | 5 | 3 | 27 | 92.42 |
N=C1SN=C2CC(ON12)=CCC=O | N=c1snc2n1OC(=CCC=O)C2 | false | CCCCC1CC2CCC(C)C2C1 | C=C1Cc2nsc(=N)n2O1 | 197.219 | 45.0067 | -0.11833 | 6 | 1 | 20 | 67.97 |
OCCON=C1C=CC=CS1(=O)=O | O=S1(=O)C=CC=CC1=NOCCO | false | CCCCCC1CCCCC1(C)C | N=C1C=CC=CS1(=O)=O | 203.219 | 47.6726 | -0.1929 | 5 | 1 | 22 | 75.96 |
CC1CNN=CS(=O)(=O)C1CC=O | CC1CNN=CS(=O)(=O)C1CC=O | true | CCCC1C(C)CCCCC1(C)C | O=S1(=O)C=NNCCC1 | 204.251 | 49.0475 | -0.4586 | 5 | 1 | 25 | 75.6 |
CC1=NN=C2C=C(Cl)C(Cl)=CN2C1 | CC1=NN=C2C=C(Cl)C(Cl)=CN2C1 | true | CC1CCC2CC(C)C(C)CC2C1 | C1=CC2=NN=CCN2C=C1 | 216.071 | 55.122 | 2.2929 | 3 | 0 | 20 | 27.96 |
CC12C=CC=NN1S(=O)(=O)NC2=C | C=C1NS(=O)(=O)N2N=CC=CC12C | false | CC1CC(C)(C)C2CCCCC12C | C=C1NS(=O)(=O)N2N=CC=CC12 | 199.235 | 49.0715 | -0.0356 | 3 | 1 | 22 | 61.77 |
OC1C2C(O)C=CC=CN2S1(=O)=O | O=S1(=O)C(O)C2C(O)C=CC=CN21 | false | CC1CCCCC2C1C(C)C2(C)C | O=S1(=O)CC2CC=CC=CN21 | 203.219 | 44.8404 | -1.2368 | 4 | 2 | 22 | 77.84 |
CCC1ONS(=O)(=O)C(CCN)=C1 | CCC1C=C(CCN)S(=O)(=O)NO1 | false | CCCC1CC(CC)CCC1(C)C | O=S1(=O)C=CCON1 | 206.267 | 48.9739 | -0.1377 | 4 | 2 | 27 | 81.42 |
CCC12CCS(=O)(=O)C1CON=C2 | CCC12C=NOCC1S(=O)(=O)CC2 | false | CCC12CCCCC1C(C)(C)CC2 | O=S1(=O)CCC2C=NOCC21 | 203.263 | 49.3598 | 0.5859 | 4 | 0 | 26 | 55.73 |
O=CC=CS(=O)(=O)ON=CN1CC1 | O=CC=CS(=O)(=O)ON=CN1CC1 | true | CCCCC(C)(C)CCCC1CC1 | C1CN1 | 204.207 | 45.2738 | -0.6957 | 5 | 0 | 21 | 75.81 |
N=CN1CC2(CO2)C2CC1S2(=O)=O | N=CN1CC2(CO2)C2CC1S2(=O)=O | true | CCC1CC2(CC2)C2CC1C2(C)C | O=S1(=O)C2CC1C1(CN2)CO1 | 202.235 | 45.2855 | -0.80873 | 4 | 1 | 23 | 73.76 |
OC1=CSC(=N1)C1=C(N=CS1)C#N | N#Cc1ncsc1-c1nc(O)cs1 | false | CCC1CCCC1C1CCC(C)C1 | c1csc(-c2cncs2)n1 | 209.255 | 49.6018 | 1.84388 | 6 | 1 | 16 | 69.8 |
ONC(=S)NC1CCC(=O)C(=C)C1 | C=C1CC(NC(=S)NO)CCC1=O | false | CCC(C)CC1CCC(C)C(C)C1 | C=C1CCCCC1=O | 200.263 | 52.4419 | 0.5175 | 3 | 3 | 25 | 61.36 |
CN=C(N)S(=O)(=O)C1=CC(C)CO1 | CN=C(N)S(=O)(=O)C1=CC(C)CO1 | true | CCC(C)C(C)(C)C1CCC(C)C1 | C1=COCC1 | 204.251 | 49.6652 | -0.1466 | 4 | 1 | 25 | 81.75 |
CCC(C#N)C1=CSC2=C1C=NS2 | CCC(C#N)c1csc2sncc12 | false | CCC(CC)C1CCC2CCCC21 | c1cc2cnsc2s1 | 208.311 | 56.142 | 3.37498 | 4 | 0 | 21 | 36.68 |
CC(COC=O)C1=NC(O)=C(N)S1 | CC(COC=O)c1nc(O)c(N)s1 | false | CCCCC(C)C1CC(C)C(C)C1 | c1cscn1 | 202.235 | 48.6222 | 0.7074 | 6 | 2 | 23 | 85.44 |
COC1=C2N(SC=C2C=CO)C=N1 | COc1ncn2scc(C=CO)c12 | false | CCCC1CCC2CCC(CC)C12 | c1cc2cncn2s1 | 196.231 | 51.2838 | 1.9331 | 5 | 1 | 21 | 46.76 |
O=C1C=C(NS1(=O)=O)C1CC=CC1 | O=C1C=C(C2CC=CC2)NS1(=O)=O | false | CC1CC(C2CCCC2)CC1(C)C | O=C1C=C(C2CC=CC2)NS1(=O)=O | 199.231 | 47.0095 | 0.2961 | 3 | 1 | 22 | 63.24 |
C1C2COC=NN2C1C1=NSN=C1 | C1=NN2C(CO1)CC2c1cnsn1 | false | C1CCC2C(C1)CC2C1CCCC1 | C1=NN2C(CO1)CC2c1cnsn1 | 196.235 | 47.338 | 0.627 | 6 | 0 | 21 | 50.61 |
CC1CC2NS(=O)(=O)C(=O)C2(C)N1 | CC1CC2NS(=O)(=O)C(=O)C2(C)N1 | true | CC1CC2CC(C)(C)C(C)C2(C)C1 | O=C1C2NCCC2NS1(=O)=O | 204.251 | 46.4702 | -1.0449 | 4 | 2 | 25 | 75.27 |
CN(C=O)N1C=C2C=CSN2C1=O | CN(C=O)n1cc2ccsn2c1=O | false | CCC(C)C1CC2CCCC2C1C | O=c1[nH]cc2ccsn12 | 197.219 | 49.739 | -0.1133 | 5 | 0 | 20 | 46.72 |
CC1C(N)C(=N)N2C(N)=CC(Cl)=C12 | CC1c2c(Cl)cc(N)n2C(=N)C1N | false | CC1CC(C)C2C(C)C(C)C(C)C12 | N=C1CCc2cccn21 | 198.657 | 53.3695 | 0.99347 | 4 | 3 | 24 | 80.82 |
CN1C(C)=CC(=O)NN(C=C)C1=S | C=CN1NC(=O)C=C(C)N(C)C1=S | false | CCC1CC(C)CC(C)C(C)C1C | O=C1C=CNC(=S)NN1 | 197.263 | 54.2967 | 0.5972 | 2 | 1 | 24 | 35.58 |
C=NN(C(=N)CC#N)C1=NSC=C1 | C=NN(C(=N)CC#N)c1ccsn1 | false | CCCC(C)C(CC)C1CCCC1 | c1cnsc1 | 193.235 | 52.0987 | 1.45605 | 5 | 1 | 20 | 76.13 |
C=CC1C=CS(=O)(=O)C2OC12C=O | C=CC1C=CS(=O)(=O)C2OC12C=O | true | CCC1CCC(C)(C)C2CC12CC | O=S1(=O)C=CCC2OC21 | 200.215 | 45.4148 | 0.0247 | 4 | 0 | 21 | 63.74 |
NN=CC(=O)NC1=NC=C(S1)C=C | C=Cc1cnc(NC(=O)C=NN)s1 | false | CCCC(C)CC1CCC(CC)C1 | c1cscn1 | 196.235 | 53.5141 | 0.6691 | 5 | 2 | 21 | 80.37 |
N=C1CNN(CCC2CO2)C(=S)N1 | N=C1CNN(CCC2CO2)C(=S)N1 | true | CC1CCC(CCC2CC2)C(C)C1 | N=C1CNN(CCC2CO2)C(=S)N1 | 200.267 | 52.5261 | -0.55273 | 4 | 3 | 25 | 63.68 |
CC1C2COC=C2C2=C1C(O)=CS2 | CC1c2c(O)csc2C2=COCC21 | false | CC1CCC2C3CCCC3C(C)C12 | C1=C2c3sccc3CC2CO1 | 194.255 | 51.8178 | 2.5581 | 3 | 1 | 23 | 29.46 |
OC1=CC(Cl)=CC=C1C1(CO1)C#C | C#CC1(c2ccc(Cl)cc2O)CO1 | false | CCC1(C2CCC(C)CC2C)CC1 | c1ccc(C2CO2)cc1 | 194.617 | 49.5798 | 1.9043 | 2 | 1 | 20 | 32.76 |
CC1C2OS(=O)(=O)C2C2=C1SC=C2 | CC1c2sccc2C2C1OS2(=O)=O | false | CC1C2CCCC2C2C1CC2(C)C | O=S1(=O)OC2Cc3sccc3C21 | 216.283 | 49.2678 | 1.6349 | 4 | 0 | 21 | 43.37 |
ONC(=S)N1CC=COCCCO1 | ONC(=S)N1CC=COCCCO1 | true | CCC(C)C1CCCCCCCC1 | C1=COCCCONC1 | 204.251 | 49.8872 | 0.4177 | 4 | 2 | 25 | 53.96 |
CC=CC(=N)NCCS(=O)(=O)NN | CC=CC(=N)NCCS(=O)(=O)NN | true | CCCC(C)CCCC(C)(C)CC | 206.271 | 51.6533 | -1.07753 | 4 | 4 | 27 | 108.07 | |
CNC(=N)OC1=C(N)SC(=C1)C#N | CNC(=N)Oc1cc(C#N)sc1N | false | CCC(C)CC1CC(CC)CC1C | c1ccsc1 | 196.235 | 50.8608 | 0.73495 | 5 | 3 | 21 | 94.92 |
CC1N2CC(O)(C1=C)C1=C2SC=C1 | C=C1C(C)N2CC1(O)c1ccsc12 | false | CC1C2CC(C)(C1C)C1CCCC21 | C=C1CN2CC1c1ccsc12 | 193.271 | 54.1638 | 1.714 | 3 | 1 | 24 | 23.47 |
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