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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
NS(=O)(=O)C12CC3C(C1)C3C21CN1 | NS(=O)(=O)C12CC3C(C1)C3C21CN1 | true | CC(C)(C)C12CC3C(C1)C3C21CC1 | C1C2C3CC1C1(CN1)C23 | 200.263 | 46.2759 | -0.9747 | 3 | 2 | 25 | 82.1 |
C=CCCCC1CNC(=S)NOC1 | C=CCCCC1CNC(=S)NOC1 | true | CCCCCC1CCCC(C)CC1 | S=C1NCCCON1 | 200.307 | 57.2264 | 1.3682 | 2 | 2 | 29 | 33.29 |
OCC1NN=C2CNC(=S)N2C1=C | C=C1C(CO)NN=C2CNC(=S)N12 | false | CCC1CCC2CCC(C)C2C1C | C=C1CNN=C2CNC(=S)N12 | 198.251 | 53.0242 | -1.0322 | 4 | 3 | 23 | 59.89 |
NC1=C(N)C(=CS1)C1C2CN1CC2 | Nc1scc(C2C3CCN2C3)c1N | false | CC1CCC(C2C3CCC2C3)C1C | c1cc(C2C3CCN2C3)cs1 | 195.291 | 55.5648 | 1.2891 | 4 | 2 | 26 | 55.28 |
CC1=CS(=O)(=O)C23CC(OC12)C=C3 | CC1=CS(=O)(=O)C23C=CC(C2)OC13 | false | CC1CC(C)(C)C23CCC(CC12)C3 | O=S1(=O)C=CC2OC3C=CC21C3 | 198.243 | 47.8258 | 0.7847 | 3 | 0 | 23 | 43.37 |
CC(=C)S(=O)(=O)CCC(CO)C=C | C=CC(CO)CCS(=O)(=O)C(=C)C | false | CCC(CC)CCC(C)(C)C(C)C | 204.291 | 53.9906 | 1.1194 | 3 | 1 | 29 | 54.37 | |
CC=CC1(CO1)C1CS(=O)(=O)CN1 | CC=CC1(C2CS(=O)(=O)CN2)CO1 | false | CCCC1(C2CCC(C)(C)C2)CC1 | O=S1(=O)CNC(C2CO2)C1 | 203.263 | 49.0745 | -0.3244 | 4 | 1 | 26 | 58.7 |
NC(=S)N1C=CC=C1CC=CC=C | C=CC=CCc1cccn1C(N)=S | false | CCCCCC1CCCC1C(C)C | c1cc[nH]c1 | 192.287 | 59.6564 | 1.8645 | 2 | 1 | 25 | 30.95 |
OCCC12CN1S(=O)(=O)ON=CC2 | O=S1(=O)ON=CCC2(CCO)CN21 | false | CCCC12CCCCC(C)(C)C1C2 | O=S1(=O)ON=CCC2CN21 | 206.223 | 44.2536 | -0.9259 | 5 | 1 | 23 | 78.97 |
CC1N2C(=S)N(O)CC12C1(C)CO1 | CC1N2C(=S)N(O)CC12C1(C)CO1 | true | CC1CC2(C3(C)CC3)C(C)C2C1C | S=C1NCC2(C3CO3)CN12 | 200.263 | 49.4795 | 0.2079 | 3 | 1 | 25 | 39.01 |
ClC1=C(CCCC=O)OC=C1C=C | C=Cc1coc(CCCC=O)c1Cl | false | CCCCCC1CCC(CC)C1C | c1ccoc1 | 198.649 | 52.811 | 3.0976 | 2 | 0 | 24 | 30.21 |
CN1N=NC2=C1N=C(S2)C(C)(C)C | Cn1nnc2sc(C(C)(C)C)nc21 | false | CC1CCC2CC(C(C)(C)C)CC12 | c1nc2[nH]nnc2s1 | 196.279 | 52.881 | 1.7223 | 5 | 0 | 25 | 43.6 |
COCC1CC2=C(SC(O)=C2)C1O | COCC1Cc2cc(O)sc2C1O | false | CCCC1CC2CC(C)CC2C1C | c1cc2c(s1)CCC2 | 200.259 | 50.0136 | 1.3058 | 4 | 2 | 25 | 49.69 |
CN(O)C(C)=NOC1CS(=O)(=O)C1 | CC(=NOC1CS(=O)(=O)C1)N(C)O | false | CC(C)C(C)CCC1CC(C)(C)C1 | O=S1(=O)CCC1 | 208.239 | 46.1853 | -0.5456 | 5 | 1 | 25 | 79.2 |
COC1=CCNS(=O)(=O)C(O)C1=C | C=C1C(OC)=CCNS(=O)(=O)C1O | false | CCC1CCCC(C)(C)C(C)C1C | C=C1C=CCNS(=O)(=O)C1 | 205.235 | 47.1613 | -0.6757 | 4 | 2 | 24 | 75.63 |
NC1CCC2=NSC=C2CNC1=N | N=C1NCc2csnc2CCC1N | false | CC1CCC2CCCC2CCC1C | N=C1CCCc2nscc2CN1 | 196.279 | 52.9768 | 0.48347 | 4 | 3 | 25 | 74.79 |
NC(=O)C1=C(N)C2=C(N1)C=C(N)S2 | NC(=O)c1[nH]c2cc(N)sc2c1N | false | CC1CC2CC(C(C)C)C(C)C2C1 | c1cc2sccc2[nH]1 | 196.235 | 53.5184 | 0.4927 | 4 | 4 | 21 | 110.92 |
NC1=C2CC(ON2C=C1Cl)C1CN1 | Nc1c(Cl)cn2c1CC(C1CN1)O2 | false | CC1CC2CC(C3CC3)CC2C1C | c1cc2n(c1)OC(C1CN1)C2 | 199.641 | 49.7171 | 0.0488 | 4 | 2 | 23 | 62.12 |
CC1CNS(=O)(=O)N(N=C)C(=N)C1 | C=NN1C(=N)CC(C)CNS1(=O)=O | false | CCC1C(C)CC(C)CCC1(C)C | N=C1CCCNS(=O)(=O)N1 | 204.255 | 49.8182 | -0.24453 | 4 | 2 | 25 | 85.62 |
NC1C(C1C1=CSC=C1N)C(N)=N | N=C(N)C1C(N)C1c1cscc1N | false | CC(C)C1C(C)C1C1CCCC1C | c1cc(C2CC2)cs1 | 196.279 | 54.8519 | 0.30697 | 4 | 4 | 25 | 101.91 |
CC12CC(O)(CC=C1)CS(=O)(=O)N2 | CC12C=CCC(O)(C1)CS(=O)(=O)N2 | false | CC1(C)CC2(C)CCCC(C)(C1)C2 | O=S1(=O)CC2CC=CC(C2)N1 | 203.263 | 48.6513 | -0.2408 | 3 | 2 | 26 | 66.4 |
O=CC1CC2C=CCCS(=O)(=O)N12 | O=CC1CC2C=CCCS(=O)(=O)N12 | true | CCC1CC2CCCCC(C)(C)C12 | O=S1(=O)CCC=CC2CCN21 | 201.247 | 47.6398 | -0.0821 | 3 | 0 | 24 | 54.45 |
CNC(=S)N(C)OC(C)CON=C | C=NOCC(C)ON(C)C(=S)NC | false | CCCCC(C)CC(C)C(C)CC | 205.283 | 55.4687 | 0.3748 | 4 | 1 | 28 | 46.09 | |
CNN1SC(CCCC#N)=NC1=O | CNn1sc(CCCC#N)nc1=O | false | CCCCCC1CC(C)C(CC)C1 | O=c1ncs[nH]1 | 198.251 | 50.2097 | 0.32438 | 6 | 1 | 23 | 70.71 |
CC1(CN(C(N)=O)S1(=O)=O)C=NO | CC1(C=NO)CN(C(N)=O)S1(=O)=O | false | CCCC1(C)CC(C(C)C)C1(C)C | O=S1(=O)CCN1 | 207.211 | 43.8927 | -1.0708 | 5 | 2 | 22 | 113.06 |
CC=COS(=O)(=O)CC(CN)=NO | CC=COS(=O)(=O)CC(CN)=NO | true | CCCCC(C)(C)CC(CC)CC | 208.239 | 47.9617 | -0.3447 | 6 | 2 | 25 | 101.98 | |
O=S1(=O)C#CCCCC2=CNC1=N2 | O=S1(=O)C#CCCCc2c[nH]c1n2 | false | CC1(C)CCCCCC2CCC1C2 | O=S1(=O)C#CCCCc2c[nH]c1n2 | 196.231 | 46.4875 | 0.4806 | 3 | 1 | 21 | 62.82 |
CCC1=C(N)NC(C#CCO)=C1Cl | CCc1c(N)[nH]c(C#CCO)c1Cl | false | CCCCC1CC(C)C(CC)C1C | c1cc[nH]c1 | 198.653 | 53.5569 | 1.1565 | 2 | 3 | 24 | 62.04 |
ClC1=CSN=C1C1CC1C1CCC1 | Clc1csnc1C1CC1C1CCC1 | false | CC1CCCC1C1CC1C1CCC1 | c1cc(C2CC2C2CCC2)ns1 | 213.733 | 55.313 | 3.7001 | 2 | 0 | 25 | 12.89 |
CCC12CS(=O)(=O)N1C(=N)OC2C | CCC12CS(=O)(=O)N1C(=N)OC2C | true | CCC12CC(C)(C)C1C(C)CC2C | N=C1OCC2CS(=O)(=O)N12 | 204.251 | 46.9215 | 0.13407 | 4 | 1 | 25 | 70.46 |
CCN1C2CC3=C(C=CC12)N=CS3 | CCN1C2C=Cc3ncsc3CC21 | false | CCC1C2CCC3CCCC3CC12 | C1=CC2NC2Cc2scnc21 | 192.287 | 54.808 | 1.7851 | 3 | 0 | 25 | 15.9 |
NCC=CC#CC1=CN(O)C(=N)S1 | N=c1sc(C#CC=CCN)cn1O | false | CCCCCCC1CC(C)C(C)C1 | N=c1[nH]ccs1 | 195.247 | 50.4206 | 0.13277 | 5 | 3 | 22 | 75.03 |
OC1(CCC1OC=O)C1=CC=CS1 | O=COC1CCC1(O)c1cccs1 | false | CCCC1CCC1(C)C1CCCC1 | c1csc(C2CCC2)c1 | 198.243 | 48.3868 | 1.2711 | 4 | 1 | 23 | 46.53 |
NS(=O)(=O)C1=CCCC1CNC=N | N=CNCC1CCC=C1S(N)(=O)=O | false | CCCCC1CCCC1C(C)(C)C | C1=CCCC1 | 203.267 | 50.7006 | -0.23453 | 3 | 3 | 26 | 96.04 |
NS(=O)(=O)C=C1C2CC(C2O)C1=C | C=C1C(=CS(N)(=O)=O)C2CC1C2O | false | CC1C2CC1C(CC(C)(C)C)C2C | C=C1C(=C)C2CC1C2 | 201.247 | 47.934 | -0.2744 | 3 | 2 | 24 | 80.39 |
CC1C2CN=CN2C(=S)N(C)C1C | CC1C(C)N(C)C(=S)N2C=NCC12 | false | CC1C(C)C(C)C2CCCC2C1C | S=C1NCCC2CN=CN12 | 197.307 | 57.973 | 0.9538 | 2 | 0 | 28 | 18.84 |
NC(=S)N1C2CCC(CC2)S1(=O)=O | NC(=S)N1C2CCC(CC2)S1(=O)=O | true | CC(C)C1C2CCC(CC2)C1(C)C | O=S1(=O)NC2CCC1CC2 | 220.319 | 53.5882 | 0.1866 | 3 | 1 | 25 | 63.4 |
CN(C=C)C(=S)N1CC(N)(C1)C#C | C#CC1(N)CN(C(=S)N(C)C=C)C1 | false | CCC(C)C(C)C1CC(C)(CC)C1 | C1CNC1 | 195.291 | 57.8824 | -0.0071 | 2 | 1 | 26 | 32.5 |
CN(CC1CC1C1=CC=CS1)C=O | CN(C=O)CC1CC1c1cccs1 | false | CCC(C)CC1CC1C1CCCC1 | c1csc(C2CC2)c1 | 195.287 | 53.861 | 1.9398 | 2 | 0 | 26 | 20.31 |
CC1=C(C#N)S(=O)(=O)CCC1C#N | CC1=C(C#N)S(=O)(=O)CCC1C#N | true | CCC1CCC(C)(C)C(CC)C1C | O=S1(=O)C=CCCC1 | 196.231 | 45.8198 | 0.74226 | 4 | 0 | 21 | 81.72 |
ON1C(=N)C2=CCC(=O)N2S1(=O)=O | N=C1C2=CCC(=O)N2S(=O)(=O)N1O | false | CC1CCC2C(C)C(C)C(C)(C)C12 | N=C1NS(=O)(=O)N2C(=O)CC=C12 | 203.179 | 39.818 | -0.97053 | 5 | 2 | 18 | 101.77 |
CCNNS(=O)(=O)OC1CCC1N | CCNNS(=O)(=O)OC1CCC1N | true | CCCCC(C)(C)CC1CCC1C | C1CCC1 | 209.271 | 47.8146 | -1.1484 | 5 | 3 | 28 | 93.45 |
CC12C3CC4(CCC3N14)CS2(=O)=O | CC12C3CC4(CCC3N41)CS2(=O)=O | false | CC1(C)CC23CCC4C(C2)C1(C)C43 | O=S1(=O)CC23CCC4C(C2)C1N43 | 199.275 | 47.8908 | 0.3677 | 3 | 0 | 26 | 37.38 |
CNCC1OC(C)OC2=C1SN=C2 | CNCC1OC(C)Oc2cnsc21 | false | CCCC1CC(C)CC2CCCC12 | c1nsc2c1OCOC2 | 200.263 | 49.9567 | 1.1586 | 5 | 1 | 25 | 43.38 |
O=S1(=O)CCNCC2COCC1C2 | O=S1(=O)CCNCC2COCC1C2 | true | CC1(C)CCCCC2CCCC1C2 | O=S1(=O)CCNCC2COCC1C2 | 205.279 | 49.3705 | -0.5905 | 4 | 1 | 28 | 55.4 |
NC1CC2C(N(O)S2(=O)=O)C11CN1 | NC1CC2C(N(O)S2(=O)=O)C12CN2 | false | CC1C2C(CC(C)C23CC3)C1(C)C | O=S1(=O)NC2C1CCC21CN1 | 205.239 | 43.4474 | -2.1688 | 5 | 3 | 24 | 105.57 |
C=C1CC=CC2=C1C=C(S2)C1CC1 | C=C1CC=Cc2sc(C3CC3)cc21 | false | CC1CCCC2CC(C3CC3)CC12 | C=C1CC=Cc2sc(C3CC3)cc21 | 188.295 | 58.979 | 4.0556 | 1 | 0 | 25 | 0 |
CN1C2CCC1(C(O)CO)S2(=O)=O | CN1C2CCC1(C(O)CO)S2(=O)=O | true | CCC(C)C12CCC(C1C)C2(C)C | O=S1(=O)C2CCC1N2 | 207.251 | 45.5284 | -1.484 | 5 | 2 | 26 | 77.84 |
CC(N)CC1NS(=O)(=O)C2(O)CC12 | CC(N)CC1NS(=O)(=O)C2(O)CC12 | true | CC(C)CC1CC(C)(C)C2(C)CC12 | O=S1(=O)NCC2CC21 | 206.267 | 47.1667 | -1.2662 | 4 | 3 | 27 | 92.42 |
ONS(=O)(=O)C1CC1C#CCC#C | C#CCC#CC1CC1S(=O)(=O)NO | false | CCCCCC1CC1C(C)(C)CC | C1CC1 | 199.231 | 46.963 | -0.2898 | 3 | 2 | 22 | 66.4 |
CCC1=C2C3C(C=C)N3N=C2SN1 | C=CC1C2C3=C(CC)NSC3=NN12 | false | CCC1CCC2CC3C(CC)C3C12 | C1=C2C(=NN3CC23)SN1 | 193.275 | 55.0907 | 1.4678 | 4 | 1 | 24 | 27.4 |
NC1C2C3=CS(=O)(=O)OC3CC12O | NC1C2C3=CS(=O)(=O)OC3CC12O | true | CC1C2C3CC(C)(C)CC3CC12C | O=S1(=O)C=C2C(CC3CC23)O1 | 203.219 | 42.908 | -1.3092 | 5 | 2 | 22 | 89.62 |
OC1=CNC=C1NS(=O)(=O)C1CN1 | O=S(=O)(Nc1c[nH]cc1O)C1CN1 | false | CC1CCCC1CC(C)(C)C1CC1 | O=S(=O)(Nc1cc[nH]c1)C1CN1 | 203.223 | 46.7907 | -0.6087 | 4 | 4 | 22 | 104.13 |
NCC12CCN=CN1C1=NSC=C21 | NCC12CCN=CN1c1nscc12 | false | CCC12CCCCC1C1CCCC12 | C1=NCCC2c3csnc3N12 | 194.263 | 53.3014 | 0.5491 | 5 | 1 | 23 | 54.51 |
OC(=O)C1C2C=NN(C=C)C(=S)N12 | C=CN1N=CC2C(C(=O)O)N2C1=S | false | CCC1CCC2C(C(C)C)C2C1C | S=C1NN=CC2CN12 | 197.219 | 50.1768 | -0.1464 | 3 | 1 | 20 | 55.91 |
NC1=C(O)SN(C(=C)CC=C)C1=N | C=CCC(=C)n1sc(O)c(N)c1=N | false | CCCC(C)C1CC(C)C(C)C1C | N=c1ccs[nH]1 | 197.263 | 54.3849 | 1.36367 | 5 | 3 | 24 | 75.03 |
CNC(C)C1=CSC(=O)N1CC#C | C#CCn1c(C(C)NC)csc1=O | false | CCCC1C(C)CCC1C(C)CC | O=c1[nH]ccs1 | 196.275 | 54.8867 | 0.8234 | 4 | 1 | 25 | 34.03 |
O=C1CCC11N=C2N=CSN2C1=O | O=C1CCC12N=C1N=CSN1C2=O | false | CC1CCC12CC1CCCC1C2C | O=C1CCC12N=C1N=CSN1C2=O | 195.203 | 47.336 | -0.0236 | 5 | 0 | 18 | 62.1 |
CC1=C(C=C)N=C(N)C(Cl)=C1C#C | C#Cc1c(C)c(C=C)nc(N)c1Cl | false | CCC1CC(C)C(C)C(CC)C1C | c1ccncc1 | 192.649 | 56.4224 | 2.24992 | 2 | 1 | 22 | 38.91 |
NC(=S)N1C2C1C(C=C)=CCC2=O | C=CC1=CCC(=O)C2C1N2C(N)=S | false | CCC1CCC(C)C2C(C(C)C)C12 | O=C1CC=CC2NC12 | 194.259 | 54.1044 | 0.368 | 2 | 1 | 23 | 46.1 |
CC1N=CNC2C=CCC1S2(=O)=O | CC1N=CNC2C=CCC1S2(=O)=O | true | CC1CCCC2CCCC1C2(C)C | O=S1(=O)C2CC=CC1NC=NC2 | 200.263 | 51.3425 | 0.0758 | 4 | 1 | 25 | 58.53 |
CC1CC11C(O)C(C)CN1C(N)=S | CC1CN(C(N)=S)C2(CC2C)C1O | false | CC(C)C1CC(C)C(C)C12CC2C | C1CNC2(C1)CC2 | 200.307 | 55.1742 | 0.3212 | 2 | 2 | 29 | 49.49 |
CC1=C2CCN2C2=C1SC(=N)N2O | Cc1c2n(c3c1sc(=N)n3O)CC2 | false | CC1CC2C(C)C3CCC3C2C1C | N=c1[nH]c2c(cc3n2CC3)s1 | 195.247 | 49.2852 | 1.08559 | 5 | 2 | 22 | 53.94 |
CC(=N)N(O)C1=CSC2=C1OCO2 | CC(=N)N(O)c1csc2c1OCO2 | false | CC(C)C(C)C1CCC2CCCC21 | c1cc2c(s1)OCO2 | 200.219 | 48.1082 | 1.66957 | 5 | 2 | 21 | 65.78 |
C=CC1C2NC3C2S(=O)(=O)NNC13 | C=CC1C2NNS(=O)(=O)C3C1NC23 | false | CCC1C2CCC(C)(C)C3C1CC23 | O=S1(=O)NNC2CC3NC2C31 | 201.251 | 47.1659 | -1.6826 | 4 | 3 | 24 | 70.23 |
CCN(N)C(=S)NC1CC(C)C=C1 | CCN(N)C(=S)NC1C=CC(C)C1 | false | CCC(C)C(C)CC1CCC(C)C1 | C1=CCCC1 | 199.323 | 59.0101 | 1.0211 | 2 | 2 | 30 | 41.29 |
ClC1=C2C=CNC2=NC2=C1N=NS2 | Clc1c2cc[nH]c2nc2snnc12 | false | CC1C2CCCC2CC2CCCC21 | c1cc2cc3nnsc3nc2[nH]1 | 210.649 | 52.0767 | 2.221 | 4 | 1 | 16 | 54.46 |
OCC1=CC(=O)N=C2NCC2=C1Cl | O=c1cc(CO)c(Cl)c2c(n1)NC2 | false | CCC1CC(C)CC2CCC2C1C | O=c1cccc2c(n1)NC2 | 198.609 | 48.7665 | 0.513 | 4 | 2 | 20 | 62.22 |
CS(=O)(=O)C1NCC1N=CN1CC1 | CS(=O)(=O)C1NCC1N=CN1CC1 | true | CC(C)(C)C1CCC1CCC1CC1 | C(=NC1CNC1)N1CC1 | 203.267 | 50.4875 | -1.3272 | 4 | 1 | 26 | 61.54 |
CC1ON(CC1=C)C(=S)NC=NO | C=C1CN(C(=S)NC=NO)OC1C | false | CCCCC(C)C1CC(C)C(C)C1 | C=C1CNOC1 | 201.251 | 52.4052 | 0.4703 | 4 | 2 | 24 | 57.09 |
N=CN1C=CS(=O)(=O)C2C=CCC12 | N=CN1C=CS(=O)(=O)C2C=CCC21 | false | CCC1CCC(C)(C)C2CCCC12 | O=S1(=O)C=CNC2CC=CC21 | 198.247 | 50.0155 | 0.49217 | 3 | 1 | 23 | 61.23 |
O=CC1CC11NC(=S)NCC2NC12 | O=CC1CC12NC(=S)NCC1NC12 | false | CCC1CC12CC(C)CCC1CC12 | S=C1NCC2NC2C2(CC2)N1 | 197.263 | 51.3501 | -1.2379 | 3 | 3 | 24 | 63.07 |
CC12CC(O)C3N1C2CCS3(=O)=O | CC12CC(O)C3N1C2CCS3(=O)=O | true | CC1CC2(C)C3CCC(C)(C)C1C32 | O=S1(=O)CCC2C3CCC1N32 | 203.263 | 46.8476 | -0.6615 | 4 | 1 | 26 | 57.38 |
CS(=O)(=O)C1=NNC2CCOC2O1 | CS(=O)(=O)C1=NNC2CCOC2O1 | true | CC(C)(C)C1CCC2CCCC2C1 | C1=NNC2CCOC2O1 | 206.223 | 44.6445 | -0.9632 | 6 | 1 | 23 | 76.99 |
CC1NC2C(N)(COS2(=O)=O)C=C1 | CC1C=CC2(N)COS(=O)(=O)C2N1 | false | CC1CCC2(C)CCC(C)(C)C2C1 | O=S1(=O)OCC2C=CCNC21 | 204.251 | 47.3159 | -1.0821 | 5 | 2 | 25 | 81.42 |
C(C1NCC=C1)N1CC2=CSN=C12 | C1=CC(CN2Cc3csnc32)NC1 | false | C1CCC(CC2CC3CCCC32)C1 | C1=CC(CN2Cc3csnc32)NC1 | 193.275 | 54.0947 | 0.9911 | 4 | 1 | 24 | 28.16 |
O=C1CCC=C1C1NS(=O)(=O)C=C1 | O=C1CCC=C1C1C=CS(=O)(=O)N1 | false | CC1CCCC1C1CCC(C)(C)C1 | O=C1CCC=C1C1C=CS(=O)(=O)N1 | 199.231 | 47.3075 | 0.091 | 3 | 1 | 22 | 63.24 |
CS(=O)(=O)C1ON=CCC11CCO1 | CS(=O)(=O)C1ON=CCC12CCO2 | false | CC(C)(C)C1CCCCC12CCC2 | C1=NOCC2(C1)CCO2 | 205.235 | 46.1258 | -0.0777 | 5 | 0 | 24 | 64.96 |
COC1C(=C)C2=C(SC=C2)C1=CC | C=C1c2ccsc2C(=CC)C1OC | false | CCC1C(C)C2CCCC2C1CC | C=C1CC(=C)c2sccc21 | 192.283 | 57.801 | 3.1932 | 2 | 0 | 25 | 9.23 |
CNC(=NC)C1=CSC(CC#C)=C1 | C#CCc1cc(C(=NC)NC)cs1 | false | CCCC1CCC(C(CC)CC)C1 | c1ccsc1 | 192.287 | 58.3767 | 1.5196 | 2 | 1 | 25 | 24.39 |
CC1=CC(=C)CNC(=S)N(O)C1=O | C=C1C=C(C)C(=O)N(O)C(=S)NC1 | false | CC1CCC(C)C(C)C(C)C(C)C1 | C=C1C=CC(=O)NC(=S)NC1 | 198.247 | 52.1302 | 0.5948 | 3 | 2 | 23 | 52.57 |
CCC1=C(Cl)C=NC(=O)NC1=NO | CCc1c(Cl)cnc(=O)[nH]c1=NO | false | CCC1CC(C)CCC(C)C1CC | N=c1cccnc(=O)[nH]1 | 201.613 | 46.5952 | 0.2756 | 4 | 2 | 21 | 78.34 |
CC1=C(NC(=N)N(O)C(=S)N1)C=C | C=CC1=C(C)NC(=S)N(O)C(=N)N1 | false | CCC1CC(C)C(C)C(C)CC1C | N=C1NC=CNC(=S)N1 | 198.251 | 53.1186 | 0.50757 | 3 | 4 | 23 | 71.38 |
CC(=C)S(=O)(=O)NCC(=C)C=NN | C=C(C=NN)CNS(=O)(=O)C(=C)C | false | CCCC(C)CCC(C)(C)C(C)C | 203.267 | 53.5559 | -0.0599 | 4 | 2 | 26 | 84.55 | |
CS(=O)(=O)C1C(C=C)N1C=CC=O | C=CC1C(S(C)(=O)=O)N1C=CC=O | false | CCCCC1C(CC)C1C(C)(C)C | C1CN1 | 201.247 | 49.6598 | -0.0601 | 4 | 0 | 24 | 54.22 |
CN1CCCON2SN=C(C1)C2=O | CN1CCCOn2snc(c2=O)C1 | false | CC1CCCCC2CCC(C1)C2C | O=c1c2nsn1OCCCNC2 | 201.251 | 48.772 | -0.4311 | 6 | 0 | 24 | 47.36 |
COC(OC1=C(C)C=CS1)C1CN1 | COC(Oc1sccc1C)C1CN1 | false | CCC(CC1CCCC1C)C1CC1 | c1csc(OCC2CN2)c1 | 199.275 | 52.2717 | 1.37962 | 4 | 1 | 26 | 40.4 |
CC1=C(C(N)C(=C)C1)C1=CSC=C1 | C=C1CC(C)=C(c2ccsc2)C1N | false | CC1CC(C)C(C2CCCC2)C1C | C=C1CC=C(c2ccsc2)C1 | 191.299 | 58.6454 | 2.8088 | 2 | 1 | 26 | 26.02 |
CCC(CN1C(=N)SC=C1N)=CC | CC=C(CC)Cn1c(N)csc1=N | false | CCC(CC)CC1C(C)CCC1C | N=c1[nH]ccs1 | 197.307 | 56.6241 | 1.96757 | 4 | 2 | 28 | 54.8 |
CCC1OC(=CNC1C)S(N)(=O)=O | CCC1OC(S(N)(=O)=O)=CNC1C | false | CCC1CC(C(C)(C)C)CCC1C | C1=COCCN1 | 206.267 | 48.9519 | -0.1393 | 4 | 2 | 27 | 81.42 |
CCCN(C)N=CCS(=O)(=O)CC | CCCN(C)N=CCS(=O)(=O)CC | true | CCCC(C)CCCC(C)(C)CC | 206.311 | 55.7408 | 0.7487 | 4 | 0 | 31 | 49.74 | |
O=C1NCC11NC2CC2NS1(=O)=O | O=C1NCC12NC1CC1NS2(=O)=O | false | CC1CCC12CC1CC1CC2(C)C | O=C1NCC12NC1CC1NS2(=O)=O | 203.223 | 43.1249 | -2.524 | 4 | 3 | 22 | 87.3 |
CC#CC(CO)C1=CNSC1=NN | CC#CC(CO)c1c[nH]sc1=NN | false | CCCC(CC)C1CCCC1CC | N=c1cc[nH]s1 | 197.263 | 51.6969 | -0.0502 | 4 | 3 | 24 | 74.4 |
CC1CN2C1=C(SC2=N)C(=C)C#N | C=C(C#N)c1sc(=N)n2c1C(C)C2 | false | CCC(C)C1CC(C)C2CC(C)C12 | N=c1scc2n1CC2 | 191.259 | 51.2257 | 1.68295 | 4 | 1 | 22 | 52.57 |
CC12C3CC1OS(=O)(=O)C2(N)CC3 | CC12C3CCC1(N)S(=O)(=O)OC2C3 | false | CC1(C)CC2CC3CCC1(C)C32C | O=S1(=O)OC2CC3CCC1C32 | 203.263 | 46.1592 | 0.19 | 4 | 1 | 26 | 69.39 |
NN1C2=C(C=CCC1=N)C(Cl)=CO2 | N=C1CC=Cc2c(Cl)coc2N1N | false | CC1CCCC2C(C)CCC2C1C | N=C1CC=Cc2ccoc2N1 | 197.625 | 51.7621 | 2.00727 | 3 | 2 | 21 | 66.25 |
O=S1(=O)CC23NC1CC(CC=C2)=C3 | O=S1(=O)CC23C=CCC(=C2)CC1N3 | false | CC1(C)CC23CCCC(CC1C2)C3 | O=S1(=O)CC23C=CCC(=C2)CC1N3 | 197.259 | 49.8985 | 0.3593 | 3 | 1 | 24 | 46.17 |
CC12CC3NCS(=O)(=O)C1OCC23 | CC12CC3NCS(=O)(=O)C1OCC32 | false | CC1(C)CCC2CC3(C)C2CCC13 | O=S1(=O)CNC2CC3C2COC31 | 203.263 | 46.6645 | -0.287 | 4 | 1 | 26 | 55.4 |
OC1(CC2=C(Cl)C=CN2C1=N)C#N | N#CC1(O)Cc2c(Cl)ccn2C1=N | false | CCC1(C)CC2C(C)CCC2C1C | N=C1CCc2cccn21 | 195.609 | 46.8335 | 0.77765 | 4 | 2 | 19 | 72.8 |
O=S1(=O)C=CCNCC2=CN1CC2 | O=S1(=O)C=CCNCC2=CN1CC2 | true | CC1(C)CCCCCC2CCC1C2 | O=S1(=O)C=CCNCC2=CN1CC2 | 200.263 | 50.3355 | 0.0227 | 3 | 1 | 25 | 49.41 |
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