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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CC1=NSC2=C1C13CCC(C1)C2O3 | Cc1nsc2c1C13CCC(C1)C2O3 | false | CC1CCC2C3CC4(CCC3C4)C12 | c1nsc2c1C13CCC(C1)C2O3 | 193.271 | 49.696 | 2.53182 | 3 | 0 | 24 | 22.12 |
CN1N=CC2=C1C1=C(COC1=O)S2 | Cn1ncc2sc3c(c21)C(=O)OC3 | false | CC1CCC2CC3CCC(C)C3C12 | O=C1OCc2sc3cn[nH]c3c21 | 194.215 | 47.7105 | 1.3052 | 5 | 0 | 19 | 44.12 |
CC(NC1=NN2SC=NC2=C1)C=C | C=CC(C)Nc1cc2ncsn2n1 | false | CCC(C)CC1CC2CCCC2C1 | c1cc2ncsn2n1 | 194.263 | 54.1457 | 1.7772 | 5 | 1 | 23 | 42.22 |
COC(C)=CC#CC1=CSC(N)=N1 | COC(C)=CC#Cc1csc(N)n1 | false | CCC(C)CCCC1CCC(C)C1 | c1cscn1 | 194.259 | 54.1704 | 1.627 | 4 | 1 | 23 | 48.14 |
CC12CCC3C1C1=C(C=C(O)S1)N23 | CC12CCC3C1c1sc(O)cc1N32 | false | CC1CC2C(C1)C1C3CCC1(C)C23 | c1cc2c(s1)C1C3CCC1N23 | 193.271 | 52.6308 | 2.292 | 3 | 1 | 24 | 23.47 |
COC(=C(N)C=C)C(=O)S(C)(=O)=O | C=CC(N)=C(OC)C(=O)S(C)(=O)=O | false | CCC(C)C(CC)C(C)C(C)(C)C | 205.235 | 48.2702 | -0.4397 | 5 | 1 | 24 | 86.46 | |
CNC(C)C(CO)C1=NC(=N)NS1 | CNC(C)C(CO)c1nc(=N)[nH]s1 | false | CCC(C)C(CC)C1CCC(C)C1 | N=c1ncs[nH]1 | 202.283 | 50.6679 | -0.36553 | 5 | 4 | 27 | 84.79 |
OCCC12CN1NC(=S)NC(=N)C2 | N=C1CC2(CCO)CN2NC(=S)N1 | false | CCCC12CC(C)CC(C)CC1C2 | N=C1CC2CN2NC(=S)N1 | 200.267 | 52.3529 | -0.81673 | 4 | 4 | 25 | 71.15 |
CNC1=NC(NC)=C(S1)C1COC1 | CNc1nc(NC)c(C2COC2)s1 | false | CCC1CC(CC)C(C2CCC2)C1 | c1ncc(C2COC2)s1 | 199.279 | 54.7674 | 1.3403 | 5 | 2 | 26 | 46.18 |
NC1=C(Cl)C2=C(N1)OC1=C2OC=C1 | Nc1[nH]c2oc3ccoc3c2c1Cl | false | CC1CC2CC3CCCC3C2C1C | c1cc2c([nH]1)oc1ccoc12 | 196.593 | 49.7591 | 2.7427 | 3 | 2 | 18 | 68.09 |
C=CN(C(=N)N1CC1)C1=CC=CS1 | C=CN(C(=N)N1CC1)c1cccs1 | false | CCC(C1CCCC1)C(C)C1CC1 | N=C(Nc1cccs1)N1CC1 | 193.275 | 56.2947 | 1.94837 | 2 | 1 | 24 | 30.1 |
OCCC=CC1=CCS(=O)(=O)C1=O | O=C1C(C=CCCO)=CCS1(=O)=O | false | CCCCCC1CCC(C)(C)C1C | O=C1C=CCS1(=O)=O | 202.231 | 47.7196 | -0.1936 | 4 | 1 | 23 | 71.44 |
CS(=O)(=O)CC#CC1CC2CN2C1 | CS(=O)(=O)CC#CC1CC2CN2C1 | true | CC(C)(C)CCCC1CC2CC2C1 | C1CC2CN2C1 | 199.275 | 50.9548 | -0.2615 | 3 | 0 | 26 | 37.15 |
CC1=COC2=C(COCS2(=O)=O)C1 | CC1=COC2=C(COCS2(=O)=O)C1 | true | CC1CCC2C(CCCC2(C)C)C1 | O=S1(=O)COCC2=C1OC=CC2 | 202.231 | 46.2238 | 0.9246 | 4 | 0 | 23 | 52.6 |
CC1(O)CCCC1=CC1=CSN=N1 | CC1(O)CCCC1=Cc1csnn1 | false | CC1(C)CCCC1CC1CCCC1 | C(=C1CCCC1)c1csnn1 | 196.275 | 52.3608 | 1.8564 | 4 | 1 | 25 | 46.01 |
CC1=CC(C(=C)C(=C)CN)=C(N)S1 | C=C(CN)C(=C)c1cc(C)sc1N | false | CCC(C)C(C)C1CC(C)CC1C | c1ccsc1 | 194.303 | 60.6968 | 2.16682 | 3 | 2 | 27 | 52.04 |
CC(=C)C(NC(N)=S)=NOC1CC1 | C=C(C)C(=NOC1CC1)NC(N)=S | false | CC(C)CC(CCC1CC1)C(C)C | C1CC1 | 199.279 | 56.2771 | 0.8882 | 3 | 2 | 26 | 59.64 |
COC1=C(Cl)C2=C(O1)C(C=C2)=NO | COc1oc2c(c1Cl)C=CC2=NO | false | CCC1CC2C(CC)CCC2C1C | N=C1C=Cc2ccoc21 | 199.593 | 47.6275 | 2.1467 | 4 | 1 | 19 | 54.96 |
CN(CC(=O)C#N)C1=NN=C(C)S1 | Cc1nnc(N(C)CC(=O)C#N)s1 | false | CCC(C)CC(C)C1CCC(C)C1 | c1nncs1 | 196.235 | 48.536 | 0.3754 | 6 | 0 | 21 | 69.88 |
CC(NC1=C(O)C(C)=CS1)C=NO | Cc1csc(NC(C)C=NO)c1O | false | CCCC(C)CC1CCC(C)C1C | c1ccsc1 | 200.263 | 54.084 | 2.02252 | 5 | 3 | 25 | 64.85 |
CC1C(N)C2=NSN=C2CC11CN1 | CC1C(N)c2nsnc2CC12CN2 | false | CC1C2CCCC2CC2(CC2)C1C | C1CC2(CN2)Cc2nsnc21 | 196.279 | 50.4391 | 0.0721 | 5 | 2 | 25 | 73.74 |
OC(C=C)C(O)C1=C(C=NS1)C#C | C#Cc1cnsc1C(O)C(O)C=C | false | CCC(C)C(C)C1CCCC1CC | c1cnsc1 | 195.243 | 51.2126 | 0.7047 | 4 | 2 | 22 | 53.35 |
OCCC1=NSC(=C1)N=CN1CC1 | OCCc1cc(N=CN2CC2)sn1 | false | CCCC1CCC(CCC2CC2)C1 | C(=Nc1ccns1)N1CC1 | 197.263 | 52.6288 | 0.6533 | 4 | 1 | 24 | 48.49 |
CC=C(NC(=S)NCC(C)C)C=O | CC=C(C=O)NC(=S)NCC(C)C | false | CCC(CC)CC(C)CCC(C)C | 200.307 | 58.3954 | 1.2092 | 2 | 2 | 29 | 41.13 | |
CNC1=CSC=C1C1=CN=CC1=O | CNc1cscc1C1=CN=CC1=O | false | CCC1CCCC1C1CCCC1C | O=C1C=NC=C1c1ccsc1 | 192.243 | 55.3417 | 1.7842 | 4 | 1 | 21 | 41.46 |
C1C2C=CC3(NC3C3=NSC=C3)C12 | C1=CC2(NC2c2ccsn2)C2CC12 | false | C1CCC(C2CC23CCC2CC23)C1 | C1=CC2(NC2c2ccsn2)C2CC12 | 190.271 | 51.4587 | 1.7321 | 3 | 1 | 23 | 34.83 |
CON=CC1=C2SC=CN2N=C1N | CON=Cc1c(N)nn2ccsc12 | false | CCCCC1C(C)CC2CCCC21 | c1cc2sccn2n1 | 196.235 | 52.0844 | 0.9583 | 6 | 1 | 21 | 64.91 |
ClC1=CNC2=C1NC(=N)N2C1CC1 | N=c1[nH]c2c(Cl)c[nH]c2n1C1CC1 | false | CC1CCC2C1CC(C)C2C1CC1 | N=c1[nH]c2cc[nH]c2n1C1CC1 | 196.641 | 49.7751 | 1.76527 | 2 | 3 | 22 | 60.36 |
NCC(=C)N1C(=O)C(=C)CS1(=O)=O | C=C1CS(=O)(=O)N(C(=C)CN)C1=O | false | CCC(C)C1C(C)C(C)CC1(C)C | C=C1CS(=O)(=O)NC1=O | 202.235 | 47.9672 | -0.813 | 4 | 1 | 23 | 80.47 |
CCNCCCC1CNS(=O)(=O)C1 | CCNCCCC1CNS(=O)(=O)C1 | true | CCCCCCC1CCC(C)(C)C1 | O=S1(=O)CCCN1 | 206.311 | 53.0572 | -0.0747 | 3 | 2 | 31 | 58.2 |
ON=C1OCOC2=C(SC=C12)C#C | C#Cc1scc2c1OCOC2=NO | false | CCC1CCC2C(CC)CCCC12 | N=C1OCOc2cscc21 | 195.199 | 47.1575 | 1.2317 | 5 | 1 | 18 | 51.05 |
CON=CNC1C(O)C2=CSN=C12 | CON=CNC1c2nscc2C1O | false | CCCCCC1C(C)C2CCCC12 | c1snc2c1CC2 | 199.235 | 48.4515 | 0.4105 | 5 | 2 | 22 | 66.74 |
NC1CC11C2C(CC1=C)N2C(N)=S | C=C1CC2C(N2C(N)=S)C12CC2N | false | CC(C)C1C2CC(C)C3(CC3C)C21 | C=C1CC2NC2C12CC2 | 195.291 | 54.9828 | -0.0399 | 2 | 2 | 26 | 55.05 |
CC=C1CNC2=NN=C(OC=C1)S2 | CC=C1C=COc2nnc(s2)NC1 | false | CCC1CCCC2CCC(CC1)C2 | C=C1C=COc2nnc(s2)NC1 | 195.247 | 51.9237 | 1.8024 | 5 | 1 | 22 | 47.04 |
CC1N2C(=O)SC=C2OC11COC1 | CC1n2c(csc2=O)OC12COC2 | false | CC1CCC2CC3(CCC3)C(C)C12 | O=c1scc2n1CC1(COC1)O2 | 199.231 | 47.468 | 0.6322 | 5 | 0 | 22 | 40.46 |
CC1NC(=O)C2C1C1=CSC(O)=C21 | CC1NC(=O)C2c3c(csc3O)C12 | false | CC1CCC2C1C1C(C)CC(C)C21 | O=C1NCC2c3cscc3C12 | 195.243 | 49.0705 | 1.1528 | 3 | 2 | 22 | 49.33 |
COC(=O)C(=CN)C1=C(C)SC=N1 | COC(=O)C(=CN)c1ncsc1C | false | CCC(C)C(CC)C1CCCC1C | c1cscn1 | 198.247 | 51.0314 | 0.92412 | 5 | 1 | 23 | 65.21 |
CCOC(=C(NC)C=C)S(C)(=O)=O | C=CC(NC)=C(OCC)S(C)(=O)=O | false | CCCC(C(CC)CC)C(C)(C)C | 205.279 | 52.7525 | 0.642 | 4 | 1 | 28 | 55.4 | |
CC1=CCC(CC1O)C1=NC=NS1 | CC1=CCC(c2ncns2)CC1O | false | CC1CCC(C2CCCC2)CC1C | C1=CCC(c2ncns2)CC1 | 196.275 | 51.6478 | 1.7227 | 4 | 1 | 25 | 46.01 |
CC1C(OC(C)=O)C=CCS1(=O)=O | CC(=O)OC1C=CCS(=O)(=O)C1C | false | CC(C)CC1CCCC(C)(C)C1C | O=S1(=O)CC=CCC1 | 204.247 | 47.9428 | 0.2912 | 4 | 0 | 25 | 60.44 |
CC1ON=C(CC2=CC(N)=CS2)O1 | CC1ON=C(Cc2cc(N)cs2)O1 | false | CC1CCC(CC2CCC(C)C2)C1 | c1csc(CC2=NOCO2)c1 | 198.247 | 51.5024 | 1.5791 | 5 | 1 | 23 | 56.84 |
NN1C(=C)C2=CC(=C)CCN2C1=S | C=C1C=c2c(=C)n(N)c(=S)n2CC1 | false | CC1CCC2C(C)C(C)C(C)C2C1 | C=C1C=c2c(=C)[nH]c(=S)n2CC1 | 193.275 | 56.4004 | -0.11641 | 4 | 1 | 24 | 35.88 |
COC1CN(CC1N)C(=S)NC=N | COC1CN(C(=S)NC=N)CC1N | false | CCCC(C)C1CC(C)C(CC)C1 | C1CCNC1 | 202.283 | 54.8628 | -0.87413 | 4 | 3 | 27 | 74.37 |
COCC(C)OC1=C(N)SNC1=O | COCC(C)Oc1c(N)s[nH]c1=O | false | CCCC(C)CC1C(C)CCC1C | O=c1ccs[nH]1 | 204.251 | 51.3181 | 0.4323 | 5 | 2 | 25 | 77.34 |
COC(C)C1=NC(C#C)=C(S1)C=C | C#Cc1nc(C(C)OC)sc1C=C | false | CCC(C)C1CC(CC)C(CC)C1 | c1cscn1 | 193.271 | 55.564 | 2.4748 | 3 | 0 | 24 | 22.12 |
OC1=C(SN=N1)C(=C)C1=NNCC1 | C=C(C1=NNCC1)c1snnc1O | false | CC1CCCC1C(C)C1CCCC1 | C=C(C1=NNCC1)c1cnns1 | 196.235 | 50.6625 | 0.6062 | 6 | 2 | 21 | 70.4 |
COC1C(NS(C)(=O)=O)C1C=NN | COC1C(C=NN)C1NS(C)(=O)=O | false | CCCC1C(CC)C1CC(C)(C)C | C1CC1 | 207.255 | 48.7339 | -1.5065 | 5 | 2 | 26 | 93.78 |
NC(=O)N(CC#CCC#C)C(N)=S | C#CCC#CCN(C(N)=O)C(N)=S | false | CCCCCCC(C(C)C)C(C)C | 195.247 | 54.3008 | -0.3626 | 2 | 2 | 22 | 72.35 | |
NC(=S)NC1(CCC1C=C)C(N)=N | C=CC1CCC1(NC(N)=S)C(=N)N | false | CCC1CCC1(CC(C)C)C(C)C | C1CCC1 | 198.295 | 57.4872 | 0.09037 | 2 | 4 | 27 | 87.92 |
CCC(CO)C1=CC=C(CC=C)S1 | C=CCc1ccc(C(CC)CO)s1 | false | CCCC1CCC(C(CC)CC)C1 | c1ccsc1 | 196.315 | 58.3378 | 2.9625 | 2 | 1 | 29 | 20.23 |
O=S1(=O)NC2C3CC4C=CC(C12)N34 | O=S1(=O)NC2C3CC4C=CC(C21)N43 | false | CC1(C)CC2C3CC4CCC(C43)C21 | O=S1(=O)NC2C3CC4C=CC(C21)N43 | 198.247 | 46.5915 | -0.9485 | 3 | 1 | 23 | 49.41 |
CCS(=O)(=O)NCCOCC=CC | CC=CCOCCNS(=O)(=O)CC | false | CCCCCCCCC(C)(C)CC | 207.295 | 53.0965 | 0.5184 | 3 | 1 | 30 | 55.4 | |
CC1=NC2=C(S1)C=C(O2)C1CCN1 | Cc1nc2oc(C3CCN3)cc2s1 | false | CC1CC2CC(C3CCC3)CC2C1 | c1nc2oc(C3CCN3)cc2s1 | 194.259 | 51.9837 | 2.23212 | 4 | 1 | 23 | 38.06 |
CC1CC2OC1(C=C)C1=C2SN=N1 | C=CC12OC(CC1C)c1snnc12 | false | CCC12CC(CC1C)C1CCCC12 | C1CC2OC1c1nnsc12 | 194.259 | 49.391 | 2.0305 | 4 | 0 | 23 | 35.01 |
NC1=CS(=O)(=O)CC11OCC1CO | NC1=CS(=O)(=O)CC12OCC2CO | false | CCC1CCC12CC(C)(C)CC2C | O=S1(=O)C=CC2(CCO2)C1 | 205.235 | 45.316 | -1.4076 | 5 | 2 | 24 | 89.62 |
C=C1CS(=O)(=O)NN2CC(C#N)C12 | C=C1CS(=O)(=O)NN2CC(C#N)C12 | true | CCC1CC2CC(C)(C)CC(C)C12 | C=C1CS(=O)(=O)NN2CCC12 | 199.235 | 45.6595 | -0.78542 | 4 | 1 | 22 | 73.2 |
CNN1CC(CS(N)(=O)=O)N=C1C | CNN1CC(CS(N)(=O)=O)N=C1C | true | CCC1CC(CC(C)(C)C)CC1C | C1=NCCN1 | 206.271 | 50.6369 | -1.4881 | 5 | 2 | 27 | 87.79 |
CC12COCC3C(N13)C1=C2N=CS1 | CC12COCC3C(c4scnc41)N32 | false | CC12CCCC3C(C4CCCC41)C32 | c1nc2c(s1)C1C3COCC2N31 | 194.259 | 48.653 | 1.1274 | 4 | 0 | 23 | 25.13 |
CS(=O)(=O)CCNC1=CC(=O)NO1 | CS(=O)(=O)CCNc1cc(=O)[nH]o1 | false | CC1CCC(CCCC(C)(C)C)C1 | O=c1cco[nH]1 | 206.223 | 47.5292 | -0.5756 | 5 | 2 | 23 | 92.17 |
COC1=C(N)N2N(SC=C2C)C1=N | COc1c(N)n2c(C)csn2c1=N | false | CCC1C(C)C2CCC(C)C2C1C | N=c1ccn2ccsn12 | 198.251 | 50.2791 | 0.47899 | 6 | 2 | 23 | 67.92 |
C=CC1OCCOC(=C)CS1(=O)=O | C=CC1OCCOC(=C)CS1(=O)=O | true | CCC1CCCCC(C)CC1(C)C | C=C1CS(=O)(=O)COCCO1 | 204.247 | 48.8158 | 0.4738 | 4 | 0 | 25 | 52.6 |
CNC1=CSN(CC(=O)OC)C1=N | CNc1csn(CC(=O)OC)c1=N | false | CCC(C)CC1CCC(CC)C1C | N=c1ccs[nH]1 | 201.251 | 49.7264 | 0.24377 | 6 | 2 | 24 | 67.11 |
CC(CO)C1CNCC2=NSC=C12 | CC(CO)C1CNCc2nscc21 | false | CCC(C)C1CCCC2CCCC21 | c1snc2c1CCNC2 | 198.291 | 52.8115 | 0.9583 | 4 | 2 | 27 | 45.15 |
CC1=CC2N(CS2(=O)=O)CCC1=O | CC1=CC2N(CCC1=O)CS2(=O)=O | false | CC1CCC2CC(C)(C)C2CC1C | O=C1C=CC2N(CC1)CS2(=O)=O | 201.247 | 47.6618 | -0.0805 | 4 | 0 | 24 | 54.45 |
O=CC1C2NC(=S)N(C=O)C12C=O | O=CC1C2NC(=S)N(C=O)C12C=O | true | CCC1C(C)CC2C(CC)C12CC | S=C1NC2CC2N1 | 198.203 | 45.7737 | -1.5321 | 4 | 1 | 19 | 66.48 |
CC1CCNC(=S)N(CC#C)N=C1 | C#CCN1N=CC(C)CCNC1=S | false | CCCC1CCC(C)CCCC1C | S=C1NCCCC=NN1 | 195.291 | 58.4127 | 0.8217 | 2 | 1 | 26 | 27.63 |
NC(=S)NC1=C(CC#N)C(N)=CS1 | N#CCc1c(N)csc1NC(N)=S | false | CCCC1C(C)CCC1CC(C)C | c1ccsc1 | 212.303 | 58.4565 | 1.05188 | 4 | 3 | 21 | 87.86 |
CC1=CS(=O)(=O)OC2COCC=C12 | CC1=CS(=O)(=O)OC2COCC=C12 | true | CC1CC(C)(C)CC2CCCCC12 | O=S1(=O)C=CC2=CCOCC2O1 | 202.231 | 46.4518 | 0.5754 | 4 | 0 | 23 | 52.6 |
CC1=CC2=C(NC3CNC13)N=NS2 | CC1=Cc2snnc2NC2CNC12 | false | CC1CC2CCCC2CC2CCC12 | C1=CC2NCC2Nc2nnsc21 | 194.263 | 52.7614 | 0.7073 | 5 | 2 | 23 | 49.84 |
CC1C2CN2N=C1OC1=CN=NS1 | CC1C(Oc2cnns2)=NN2CC12 | false | CC1C(CC2CCCC2)CC2CC21 | c1nnsc1OC1=NN2CC2C1 | 196.235 | 47.63 | 0.5643 | 6 | 0 | 21 | 50.38 |
C=CC12NC(=S)NC3C1CCOC23 | C=CC12NC(=S)NC3C1CCOC32 | false | CCC12CC(C)CC3C1CCCC32 | S=C1NC2C3CCOC2C3N1 | 196.275 | 53.4324 | 0.1762 | 2 | 2 | 25 | 33.29 |
N=C(NCC=O)S(=O)(=O)C1CCO1 | N=C(NCC=O)S(=O)(=O)C1CCO1 | true | CCCCC(C)C(C)(C)C1CCC1 | C1COC1 | 206.223 | 45.0702 | -1.12913 | 5 | 2 | 23 | 96.32 |
CC1CCN(C1)N=C1SN(O)C=N1 | CC1CCN(N=c2ncn(O)s2)C1 | false | CC1CCC(CC2CCC(C)C2)C1 | c1nc(=NN2CCCC2)s[nH]1 | 200.267 | 48.2055 | 0.3394 | 6 | 1 | 25 | 53.65 |
CC1=CSC2=C1C1C(O)CC1C=C2 | Cc1csc2c1C1C(O)CC1C=C2 | false | CC1CCC2CCC3CC(C)C3C12 | C1=CC2CCC2c2ccsc21 | 192.283 | 54.9448 | 2.54772 | 2 | 1 | 25 | 20.23 |
CCCC(=C)CCC(O)S(C)(=O)=O | C=C(CCC)CCC(O)S(C)(=O)=O | false | CCCC(C)CCC(C)C(C)(C)C | 206.307 | 54.1326 | 1.4859 | 3 | 1 | 31 | 54.37 | |
NCC1=CC=C(OC1=C)S(N)(=O)=O | C=C1OC(S(N)(=O)=O)=CC=C1CN | false | CCC1CCC(C(C)(C)C)CC1C | C=C1C=CC=CO1 | 202.235 | 48.5526 | -0.4547 | 4 | 2 | 23 | 95.41 |
CC1=C(C(C)(CN1)C=C)S(N)(=O)=O | C=CC1(C)CNC(C)=C1S(N)(=O)=O | false | CCC1(C)CCC(C)C1C(C)(C)C | C1=CNCC1 | 202.279 | 52.1139 | 0.3019 | 3 | 2 | 27 | 72.19 |
CNC1=C(N)C(Cl)=C(O1)C=CCO | CNc1oc(C=CCO)c(Cl)c1N | false | CCCCC1CC(CC)C(C)C1C | c1ccoc1 | 202.641 | 53.7969 | 1.5624 | 4 | 3 | 24 | 71.42 |
CC(C)NC1=NC=C(N)C(O)=C1Cl | CC(C)Nc1ncc(N)c(O)c1Cl | false | CC(C)CC1CCC(C)C(C)C1C | c1ccncc1 | 201.657 | 54.0829 | 1.8431 | 4 | 3 | 25 | 71.17 |
OC(C#C)C1C(O)C2=NSC(O)=C12 | C#CC(O)C1c2c(nsc2O)C1O | false | CCC(C)C1C(C)C2CCC(C)C21 | c1snc2c1CC2 | 197.215 | 46.3194 | -0.0266 | 5 | 3 | 20 | 73.58 |
OC1CC2=CN=C(S2)C=NNC1=O | O=C1NN=Cc2ncc(s2)CC1O | false | CC1CCCC2CCC(C2)CC1C | O=C1CCc2cnc(s2)C=NN1 | 197.219 | 47.5615 | -0.4898 | 5 | 2 | 20 | 74.58 |
C=C1OCS(=O)(=O)NC1C#CC#N | C=C1OCS(=O)(=O)NC1C#CC#N | true | CCCCC1CC(C)(C)CCC1C | C=C1CNS(=O)(=O)CO1 | 198.203 | 44.3245 | -0.69722 | 4 | 1 | 19 | 79.19 |
CCC=NOCC1=CSC(O)=C1N | CCC=NOCc1csc(O)c1N | false | CCCCCCC1CCC(C)C1C | c1ccsc1 | 200.263 | 53.9682 | 1.9483 | 5 | 2 | 25 | 67.84 |
CCON(C)S(=O)(=O)C(C)C1CC1 | CCON(C)S(=O)(=O)C(C)C1CC1 | true | CCCC(C)C(C)(C)C(C)C1CC1 | C1CC1 | 207.295 | 50.4948 | 0.998 | 3 | 0 | 30 | 46.61 |
CC1(CO)CNC(C)(C1)S(N)(=O)=O | CC1(CO)CNC(C)(S(N)(=O)=O)C1 | false | CCC1(C)CCC(C)(C(C)(C)C)C1 | C1CCNC1 | 208.283 | 49.3247 | -1.017 | 4 | 3 | 29 | 92.42 |
NS(=O)(=O)CCC(O)CCCC#N | N#CCCCC(O)CCS(N)(=O)=O | false | CCCCCC(C)CCC(C)(C)C | 206.267 | 48.062 | -0.28022 | 4 | 2 | 27 | 104.18 | |
O=C(C1CCOC=C1)C1=NSC=N1 | O=C(c1ncsn1)C1C=COCC1 | false | CC(C1CCCCC1)C1CCCC1 | O=C(c1ncsn1)C1C=COCC1 | 196.231 | 47.4385 | 1.271 | 5 | 0 | 21 | 52.08 |
COC1=NNS(=O)(=O)C(CN1)C=O | COC1=NNS(=O)(=O)C(C=O)CN1 | false | CCC1CCC(CC)C(C)(C)CC1 | O=S1(=O)CCNC=NN1 | 207.211 | 44.3542 | -2.0061 | 6 | 2 | 22 | 96.86 |
CCC1=C(NCC=NO)C=C(N)S1 | CCc1sc(N)cc1NCC=NO | false | CCCCCC1CC(C)CC1CC | c1ccsc1 | 199.279 | 56.8776 | 1.7646 | 5 | 3 | 26 | 70.64 |
O=CC1C2N1C(=S)NC21CC(=O)C1 | O=CC1C2N1C(=S)NC21CC(=O)C1 | true | CCC1C2C(C)CC3(CC(C)C3)C12 | O=C1CC2(C1)NC(=S)N1CC12 | 196.231 | 48.1847 | -0.7721 | 3 | 1 | 21 | 49.18 |
CNC(=O)NS(=O)(=O)C1(N)CC1O | CNC(=O)NS(=O)(=O)C1(N)CC1O | true | CCC(C)CC(C)(C)C1(C)CC1C | C1CC1 | 209.227 | 44.0534 | -2.3352 | 5 | 4 | 24 | 121.52 |
CC(=CC(O)C#C)C1=NC=C(O)S1 | C#CC(O)C=C(C)c1ncc(O)s1 | false | CCC(C)CC(C)C1CCC(C)C1 | c1cscn1 | 195.243 | 52.2696 | 1.2461 | 4 | 2 | 22 | 53.35 |
O=S(=O)(OC1=COCCC=C1)C#C | C#CS(=O)(=O)OC1=COCCC=C1 | false | CCC(C)(C)CC1CCCCCC1 | C1=CCCOC=C1 | 200.215 | 46.6298 | 0.7414 | 4 | 0 | 21 | 52.6 |
CC=C1C(CN)NC(=S)NC=C1C | CC=C1C(C)=CNC(=S)NC1CN | false | CCC1CC(C)CCC(C)C1CC | C=C1C=CNC(=S)NC1 | 197.307 | 59.2258 | 0.6415 | 2 | 3 | 28 | 50.08 |
OC1=C2C=CN=C3C=COC(S1)=C23 | Oc1sc2c3c(nccc13)C=CO2 | false | CC1CC2CCCC3CCCC1C32 | C1=Cc2nccc3csc(c23)O1 | 191.211 | 50.9468 | 2.365 | 4 | 1 | 18 | 42.35 |
CCCC=C(C)C1=C(O)C(Cl)=CO1 | CCCC=C(C)c1occ(Cl)c1O | false | CCCCC(C)C1CCC(C)C1C | c1ccoc1 | 200.665 | 53.9418 | 3.842 | 2 | 1 | 26 | 33.37 |
CC=CC1C=CN(CC1=O)C(N)=S | CC=CC1C=CN(C(N)=S)CC1=O | false | CCCC1CCC(C(C)C)CC1C | O=C1CC=CNC1 | 196.275 | 55.9424 | 0.8207 | 2 | 1 | 25 | 46.33 |
CCS(=O)(=O)C1=COC(=NC)N1O | CCS(=O)(=O)c1coc(=NC)n1O | false | CCC1CCC(C(C)(C)CC)C1C | N=c1[nH]cco1 | 206.223 | 43.0963 | -0.3575 | 6 | 1 | 23 | 84.8 |
CNC1=C(C=C)C(C=C)=C(NC)S1 | C=Cc1c(NC)sc(NC)c1C=C | false | CCC1CC(CC)C(CC)C1CC | c1ccsc1 | 194.303 | 63.5944 | 3.1175 | 3 | 2 | 27 | 24.06 |
CCOC(C)CNN1SC=CC1=O | CCOC(C)CNn1sccc1=O | false | CCCC(C)CCC1CCCC1C | O=c1ccs[nH]1 | 202.279 | 53.8947 | 0.8783 | 5 | 1 | 27 | 43.26 |
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