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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCCC1=NC(NC=C)=CC=C1Cl | C=CNc1ccc(Cl)c(CCC)n1 | false | CCCC1CCC(C)C(CCC)C1 | c1ccncc1 | 196.681 | 57.0617 | 3.2429 | 2 | 1 | 26 | 24.92 |
C=C1C=COC11CCOS(=O)(=O)C1 | C=C1C=COC12CCOS(=O)(=O)C2 | false | CC1CCCC12CCCC(C)(C)C2 | C=C1C=COC12CCOS(=O)(=O)C2 | 202.231 | 46.4518 | 0.5754 | 4 | 0 | 23 | 52.6 |
CN1C(CCCC=C)C1S(O)(=O)=O | C=CCCCC1C(S(=O)(=O)O)N1C | false | CCCCCC1C(C)C1C(C)(C)C | C1CN1 | 205.279 | 50.9356 | 0.8706 | 3 | 1 | 28 | 57.38 |
ON1C2CC3CC(C2CN3)S1(=O)=O | O=S1(=O)C2CC3CC(C2CN3)N1O | false | CC1C2CC3CCC2C(C3)C1(C)C | O=S1(=O)NC2CC3CC1C2CN3 | 204.251 | 44.636 | -0.86 | 4 | 2 | 25 | 69.64 |
CC=CN(N)C(=S)NC=COC=O | CC=CN(N)C(=S)NC=COC=O | true | CCCCCCC(C)C(C)CCC | 201.251 | 52.8631 | 0.2144 | 4 | 2 | 24 | 67.59 | |
CCNCS(=O)(=O)C1CC(O1)C#N | CCNCS(=O)(=O)C1CC(C#N)O1 | false | CCCCC(C)(C)C1CC(CC)C1 | C1COC1 | 204.251 | 46.3545 | -0.39322 | 5 | 1 | 25 | 79.19 |
CCOC1=C(Cl)C(C=O)=C(CC)O1 | CCOc1oc(CC)c(C=O)c1Cl | false | CCCC1CC(CC)C(CC)C1C | c1ccoc1 | 202.637 | 49.6525 | 2.7066 | 3 | 0 | 24 | 39.44 |
N=C1C=CSN1N=CC(=O)C1CO1 | N=c1ccsn1N=CC(=O)C1CO1 | false | CC1CCCC1CCC(C)C1CC1 | N=c1ccsn1N=CC(=O)C1CO1 | 197.219 | 46.8007 | -0.16913 | 6 | 1 | 20 | 70.74 |
COC1=NSC(=N1)C(C#C)C(C)O | C#CC(c1nc(OC)ns1)C(C)O | false | CCC1CCC(C(CC)C(C)C)C1 | c1ncsn1 | 198.247 | 49.7158 | 0.6443 | 5 | 1 | 23 | 55.24 |
CCC(=C)C(=CN)S(=O)(=O)CC#C | C#CCS(=O)(=O)C(=CN)C(=C)CC | false | CCCC(C)(C)C(CC)C(C)CC | 199.275 | 54.3212 | 0.8007 | 3 | 1 | 26 | 60.16 | |
CNN=CN(O)S(=O)(=O)C1CC1C | CNN=CN(O)S(=O)(=O)C1CC1C | true | CCCCC(C)C(C)(C)C1CC1C | C1CC1 | 207.255 | 47.666 | -0.4215 | 5 | 2 | 26 | 82 |
CC=CC1=C2C(CS2(=O)=O)=CN1O | CC=Cc1c2c(cn1O)CS2(=O)=O | false | CCCC1C(C)CC2CC(C)(C)C21 | O=S1(=O)Cc2c[nH]cc21 | 199.231 | 47.2143 | 1.0458 | 4 | 1 | 22 | 59.3 |
CC12CN(O)S(=O)(=O)C1CC2C#N | CC12CN(O)S(=O)(=O)C1CC2C#N | true | CCC1CC2C(C)(C)C(C)CC12C | O=S1(=O)NCC2CCC21 | 202.235 | 43.0273 | -0.06062 | 4 | 1 | 23 | 81.4 |
O=C1C2CCC3OC23CCS1(=O)=O | O=C1C2CCC3OC32CCS1(=O)=O | false | CC1C2CCC3CC32CCC1(C)C | O=C1C2CCC3OC32CCS1(=O)=O | 202.231 | 43.7388 | -0.1209 | 4 | 0 | 23 | 63.74 |
COC(C)CC1=NSC=C1CC#N | COC(C)Cc1nscc1CC#N | false | CCCC1CCCC1CC(C)CC | c1cnsc1 | 196.275 | 51.606 | 1.78658 | 4 | 0 | 25 | 45.91 |
C1OC2ON=C3SNC=C3C2C=C1 | C1=CC2C3=CNSC3=NOC2OC1 | false | C1CCC2C(C1)CCC1CCCC12 | C1=CC2C3=CNSC3=NOC2OC1 | 196.231 | 49.6997 | 0.9941 | 5 | 1 | 21 | 42.85 |
CC1OCC(=C1)C#CCNC(N)=S | CC1C=C(C#CCNC(N)=S)CO1 | false | CC(C)CCCCC1CCC(C)C1 | C1=CCOC1 | 196.275 | 56.0611 | 0.1681 | 2 | 2 | 25 | 47.28 |
CCCOS(=O)(=O)C1=CNC(O)=C1 | CCCOS(=O)(=O)c1c[nH]c(O)c1 | false | CCCCC(C)(C)C1CCC(C)C1 | c1cc[nH]c1 | 205.235 | 45.8863 | 0.8356 | 4 | 2 | 24 | 79.39 |
OCC1OCC1C=CC1=CSN=N1 | OCC1OCC1C=Cc1csnn1 | false | CCC1CCC1CCC1CCCC1 | C(=CC1COC1)c1csnn1 | 198.247 | 49.2588 | 0.5586 | 5 | 1 | 23 | 55.24 |
CC1=CCOS(=O)(=O)C(O)(C1)C=O | CC1=CCOS(=O)(=O)C(O)(C=O)C1 | false | CCC1(C)CC(C)CCCC1(C)C | O=S1(=O)CCC=CCO1 | 206.219 | 44.2596 | -0.4297 | 5 | 1 | 23 | 80.67 |
CCC1=C(N)SC(NCCO)=C1O | CCc1c(N)sc(NCCO)c1O | false | CCCCC1CC(C)C(CC)C1C | c1ccsc1 | 202.279 | 55.3497 | 1.0025 | 5 | 4 | 27 | 78.51 |
OC1=CNN=COC2=C(Cl)C1=CS2 | OC1=CNN=COc2scc1c2Cl | false | CC1CCCCCC2CCC1C2C | C1=Cc2csc(c2)OC=NN1 | 216.649 | 52.1905 | 2.1832 | 5 | 2 | 18 | 53.85 |
CC1=COCCN(C=C1)S(N)(=O)=O | CC1=COCCN(S(N)(=O)=O)C=C1 | false | CC1CCCCC(C(C)(C)C)CC1 | C1=CNCCOC=C1 | 204.251 | 48.6622 | -0.0604 | 3 | 1 | 25 | 72.63 |
N=CN1C2COC=C2S(=O)(=O)C1=O | N=CN1C(=O)S(=O)(=O)C2=COCC21 | false | CCC1C2CCCC2C(C)(C)C1C | O=C1NC2COC=C2S1(=O)=O | 202.191 | 42.7615 | -0.31593 | 5 | 1 | 19 | 87.53 |
CNCC(=N)NCC1=CNC(=O)S1 | CNCC(=N)NCc1c[nH]c(=O)s1 | false | CCCC(C)CCC1CCC(C)C1 | O=c1[nH]ccs1 | 200.267 | 53.4328 | -0.27733 | 4 | 4 | 25 | 80.77 |
CC1C(O)C1NCC1=CSC(=O)N1 | CC1C(O)C1NCc1csc(=O)[nH]1 | false | CC1CCC(CCC2C(C)C2C)C1 | O=c1[nH]c(CNC2CC2)cs1 | 200.263 | 50.7382 | -0.0948 | 4 | 3 | 25 | 65.12 |
COC(=C)CCS(=O)(=O)N(C)C=N | C=C(CCS(=O)(=O)N(C)C=N)OC | false | CCC(C)CCC(C)(C)C(C)CC | 206.267 | 51.0995 | 0.40527 | 4 | 1 | 27 | 70.46 | |
O=S1(=O)COCC2(NC12)C1CCN1 | O=S1(=O)COCC2(C3CCN3)NC21 | false | CC1(C)CCCC2(C3CCC3)CC12 | O=S1(=O)COCC2(C3CCN3)NC21 | 204.251 | 45.8012 | -1.5811 | 5 | 2 | 25 | 77.34 |
CC(C)C1=C(Cl)C(N)=CN(C)C1=N | CC(C)c1c(Cl)c(N)cn(C)c1=N | false | CC(C)C1C(C)C(C)CC(C)C1C | N=c1cccc[nH]1 | 199.685 | 54.7791 | 1.86357 | 3 | 2 | 27 | 54.8 |
C=CN1C=CC2(CNC2)OS1(=O)=O | C=CN1C=CC2(CNC2)OS1(=O)=O | true | CCC1CCC2(CCC2)CC1(C)C | O=S1(=O)NC=CC2(CNC2)O1 | 202.235 | 46.7815 | -0.4374 | 4 | 1 | 23 | 58.64 |
OC1=CC2=C(S1)C1CN1C2=CC=O | O=CC=C1c2cc(O)sc2C2CN12 | false | CCCC1C2CC(C)CC2C2CC12 | C=C1c2ccsc2C2CN12 | 193.227 | 49.4718 | 1.3638 | 4 | 1 | 20 | 40.31 |
CC1CCN(N=CC1(C)N)C(N)=S | CC1CCN(C(N)=S)N=CC1(C)N | false | CC(C)C1CCC(C)C(C)(C)CC1 | C1=NNCCCC1 | 200.311 | 58.3568 | 0.275 | 3 | 2 | 29 | 67.64 |
CN1C2C1(C)C(N)=CC(=O)S2(=O)=O | CN1C2C1(C)C(N)=CC(=O)S2(=O)=O | true | CC1CC(C)C2(C)C(C)C2C1(C)C | O=C1C=CC2NC2S1(=O)=O | 202.235 | 46.1532 | -1.1858 | 5 | 1 | 23 | 80.24 |
O=CC1CCNN=CC2=C1N=NS2 | O=CC1CCNN=Cc2snnc21 | false | CCC1CCCCCC2CCCC12 | C1=NNCCCc2nnsc21 | 196.235 | 48.9277 | 0.1478 | 6 | 1 | 21 | 67.24 |
CN1N=CC2(NC1=S)C=COC2=O | CN1N=CC2(C=COC2=O)NC1=S | false | CC1CCC2(CCCC2C)CC1C | O=C1OC=CC12C=NNC(=S)N2 | 197.219 | 49.9517 | -0.3986 | 4 | 1 | 20 | 53.93 |
C(NC1CC1)C1=C2NCCC2=NS1 | C1Cc2nsc(CNC3CC3)c2N1 | false | C1CC2CCC(CCC3CC3)C2C1 | C1Cc2nsc(CNC3CC3)c2N1 | 195.291 | 54.1694 | 1.3631 | 4 | 2 | 26 | 36.95 |
CC#CC12CCC1S(=O)(=O)OCC2 | CC#CC12CCOS(=O)(=O)C1CC2 | false | CCCC12CCCC(C)(C)C1CC2 | O=S1(=O)OCCC2CCC21 | 200.259 | 48.3938 | 0.9086 | 3 | 0 | 25 | 43.37 |
OC1=C2NC(C3CCCC2N3)=C1Cl | Oc1c2[nH]c(c1Cl)C1CCCC2N1 | false | CC1C(C)C2CC1C1CCCC2C1 | c1cc2[nH]c1C1CCCC2N1 | 198.653 | 49.9362 | 2.243 | 2 | 3 | 24 | 48.05 |
CNCC1CNS(=O)(=O)C1C(N)=N | CNCC1CNS(=O)(=O)C1C(=N)N | false | CCCC1CCC(C)(C)C1C(C)C | O=S1(=O)CCCN1 | 206.271 | 50.0413 | -1.94043 | 4 | 4 | 27 | 108.07 |
CCC(OC)C(C)C=NNC(N)=S | CCC(OC)C(C)C=NNC(N)=S | true | CCC(CC)C(C)CCCC(C)C | 203.311 | 58.6651 | 0.8665 | 3 | 2 | 30 | 59.64 | |
CCC1=CC(=O)C2=C(CN1)SN=C2 | CCC1=CC(=O)c2cnsc2CN1 | false | CCC1CCC2CCCC2C(C)C1 | O=C1C=CNCc2sncc21 | 194.259 | 51.6582 | 1.7229 | 4 | 1 | 23 | 41.99 |
NC1(C=C)C=CCN(N=C)S1(=O)=O | C=CC1(N)C=CCN(N=C)S1(=O)=O | false | CCC1CCCC(C)(CC)C1(C)C | O=S1(=O)CC=CCN1 | 201.251 | 51.4302 | -0.3554 | 4 | 1 | 24 | 75.76 |
NCC=CC(=C)N(CCO)C(N)=S | C=C(C=CCN)N(CCO)C(N)=S | false | CCCCC(C)C(CCC)C(C)C | 201.295 | 57.9116 | -0.4471 | 3 | 3 | 28 | 75.51 | |
O=CCC12CCOC1=CS(=O)(=O)C2 | O=CCC12CCOC1=CS(=O)(=O)C2 | true | CCCC12CCCC1CC(C)(C)C2 | O=S1(=O)C=C2OCCC2C1 | 202.231 | 45.5528 | 0.2519 | 4 | 0 | 23 | 60.44 |
N=C1NC2=C(OC(=O)NCC=C2)S1 | N=c1[nH]c2c(s1)OC(=O)NCC=C2 | false | CC1CCCCC2CC(C)CC2C1 | N=c1[nH]c2c(s1)OC(=O)NCC=C2 | 197.219 | 47.5851 | 0.67087 | 4 | 3 | 20 | 77.97 |
CC1=C(SC=C1)C1COC(C1)C=O | Cc1ccsc1C1COC(C=O)C1 | false | CCC1CCC(C2CCCC2C)C1 | c1csc(C2CCOC2)c1 | 196.271 | 52.218 | 2.12792 | 3 | 0 | 25 | 26.3 |
NCC=CCCNN1SN=CC1=O | NCC=CCCNn1sncc1=O | false | CCCCCCCC1CCCC1C | O=c1cns[nH]1 | 200.267 | 53.4131 | -0.2467 | 6 | 2 | 25 | 72.94 |
CCCC1=CC2CCC2CS1(=O)=O | CCCC1=CC2CCC2CS1(=O)=O | true | CCCC1CC2CCC2CC1(C)C | O=S1(=O)C=CC2CCC2C1 | 200.303 | 52.9918 | 2.125 | 2 | 0 | 29 | 34.14 |
C#CC1=CCC2=C(SC=C2)C2CC12 | C#CC1=CCc2ccsc2C2CC12 | false | CCC1CCC2CCCC2C2CC12 | C1=CC2CC2c2sccc2C1 | 186.279 | 55.787 | 2.9673 | 1 | 0 | 23 | 0 |
NCC1=C(CN)C(=C)S(=O)(=O)N1O | C=C1C(CN)=C(CN)N(O)S1(=O)=O | false | CCC1C(CC)C(C)C(C)(C)C1C | C=C1C=CNS1(=O)=O | 205.239 | 46.8201 | -1.2938 | 5 | 3 | 24 | 109.65 |
CC1C2(O)CC(C)(NS1(=O)=O)C2N | CC1C2(O)CC(C)(NS1(=O)=O)C2N | true | CC1C(C)(C)CC2(C)CC1(C)C2C | O=S1(=O)CC2CC(C2)N1 | 206.267 | 47.4647 | -1.4713 | 4 | 3 | 27 | 92.42 |
CNCC12CS(=O)(=O)C(N1)C2C=O | CNCC12CS(=O)(=O)C(N1)C2C=O | true | CCCC12CC(C1CC)C(C)(C)C2 | O=S1(=O)CC2CC1N2 | 204.251 | 46.9222 | -1.8826 | 5 | 2 | 25 | 75.27 |
CCC(OCCN)ONS(C)(=O)=O | CCC(OCCN)ONS(C)(=O)=O | true | CCCCC(CC)CCC(C)(C)C | 212.271 | 48.1499 | -0.8214 | 5 | 2 | 29 | 90.65 | |
CC1CC2C3CC3S(=O)(=O)N2C=C1 | CC1C=CN2C(C1)C1CC1S2(=O)=O | false | CC1CCC2C(C1)C1CC1C2(C)C | O=S1(=O)C2CC2C2CCC=CN21 | 199.275 | 49.3628 | 0.9424 | 2 | 0 | 26 | 37.38 |
CON=CC(C)(O)C1=CC(N)=CS1 | CON=CC(C)(O)c1cc(N)cs1 | false | CCCCC(C)(C)C1CCC(C)C1 | c1ccsc1 | 200.263 | 53.8032 | 1.17 | 5 | 2 | 25 | 67.84 |
NC(CCC1CC1S(O)(=O)=O)C#C | C#CC(N)CCC1CC1S(=O)(=O)O | false | CCC(C)CCC1CC1C(C)(C)C | C1CC1 | 203.263 | 49.486 | 0.0034 | 3 | 2 | 26 | 80.39 |
CON1C(=S)N2CC2(C)C=C1C=O | CON1C(=S)N2CC2(C)C=C1C=O | true | CCC1CC2(C)CC2C(C)C1CC | S=C1NC=CC2CN12 | 198.247 | 50.704 | 0.3054 | 3 | 0 | 23 | 32.55 |
CC1CC2=NC(SN12)=NOCCO | CC1Cc2nc(=NOCCO)sn21 | false | CCCCCC1CC2CC(C)C2C1 | N=c1nc2n(s1)CC2 | 201.251 | 47.1198 | -0.1137 | 6 | 1 | 24 | 59.64 |
O=S1(=O)NC2CCCC2CC2CN12 | O=S1(=O)NC2CCCC2CC2CN21 | false | CC1(C)CC2CCCC2CC2CC21 | O=S1(=O)NC2CCCC2CC2CN21 | 202.279 | 48.2955 | 0.0774 | 2 | 1 | 27 | 49.18 |
CC(=O)CC(=O)C1=NNC(=S)NC1 | CC(=O)CC(=O)C1=NNC(=S)NC1 | true | CC(C)CC(C)C1CCC(C)CC1 | S=C1NCC=NN1 | 199.235 | 51.4764 | -0.6317 | 4 | 2 | 22 | 70.56 |
CCCC12CC(O1)S(=O)(=O)N(C)C2 | CCCC12CC(O1)S(=O)(=O)N(C)C2 | true | CCCC12CC(C)C(C)(C)C(C1)C2 | O=S1(=O)NCC2CC1O2 | 205.279 | 48.6788 | 0.5469 | 3 | 0 | 28 | 46.61 |
CC1(O)CCNC2=C1N(O)C=C2Cl | CC1(O)CCNc2c(Cl)cn(O)c21 | false | CC1CC(C)C2C1CCCC2(C)C | c1cc2c([nH]1)CCCN2 | 202.641 | 49.304 | 1.4019 | 4 | 3 | 24 | 57.42 |
CCCC#CC(C)S(=O)(=O)NNC | CCCC#CC(C)S(=O)(=O)NNC | true | CCCCCC(C)C(C)(C)CCC | 204.295 | 53.2612 | 0.2322 | 3 | 2 | 29 | 58.2 | |
CCC1(ON(C)C(N)=S)C=CC=C1 | CCC1(ON(C)C(N)=S)C=CC=C1 | true | CCC1(CC(C)C(C)C)CCCC1 | C1=CCC=C1 | 198.291 | 56.9354 | 1.3682 | 2 | 1 | 27 | 38.49 |
CC(N)C1=NC2=CSN(C=O)C2=N1 | CC(N)c1nc2csn(C=O)c-2n1 | false | CCC1CCC2CC(C(C)C)CC12 | c1nc2cs[nH]c-2n1 | 196.235 | 49.2719 | 0.5024 | 6 | 1 | 21 | 73.8 |
O=S1(=O)C2C3C2C2NCCNC3C12 | O=S1(=O)C2C3NCCNC2C2C3C21 | false | CC1(C)C2C3CCCCC2C2C3C21 | O=S1(=O)C2C3NCCNC2C2C3C21 | 200.263 | 47.0572 | -1.6584 | 4 | 2 | 25 | 58.2 |
O=S1(=O)OCC=C2COCCNN12 | O=S1(=O)OCC=C2COCCNN21 | false | CC1(C)CCCC2CCCCCC21 | O=S1(=O)OCC=C2COCCNN21 | 206.223 | 43.6155 | -1.0179 | 5 | 1 | 23 | 67.87 |
CCC1CC(OC2=CN=NS2)C1=O | CCC1CC(Oc2cnns2)C1=O | false | CCC1CC(CC2CCCC2)C1C | O=C1CCC1Oc1cnns1 | 198.247 | 47.73 | 1.2845 | 5 | 0 | 23 | 52.08 |
CC#CC(C)=CCCC1=CC=CS1 | CC#CC(C)=CCCc1cccs1 | false | CCCC(C)CCCC1CCCC1 | c1ccsc1 | 190.311 | 59.847 | 3.6503 | 1 | 0 | 27 | 0 |
CC1CN(O)C(=S)NCCC(=N)N1 | CC1CN(O)C(=S)NCCC(=N)N1 | true | CC1CCCC(C)C(C)CC(C)C1 | N=C1CCNC(=S)NCCN1 | 202.283 | 54.0346 | -0.08883 | 3 | 4 | 27 | 71.38 |
ON1CC2=NN=C(S2)C=CCC1=N | N=C1CC=Cc2nnc(s2)CN1O | false | CC1CCCC2CCC(C2)CC1C | N=C1CC=Cc2nnc(s2)CN1 | 196.235 | 48.6162 | 1.12347 | 5 | 2 | 21 | 73.1 |
CC(=O)C1=C(OCC2CC2)C=NS1 | CC(=O)c1sncc1OCC1CC1 | false | CC(C)C1CCCC1CCC1CC1 | c1nscc1OCC1CC1 | 197.259 | 50.3375 | 2.1345 | 4 | 0 | 24 | 39.19 |
CC(C)(C=O)N=C1CN(O)C(=S)N1 | CC(C)(C=O)N=C1CN(O)C(=S)N1 | true | CCC(C)(C)CC1CC(C)C(C)C1 | N=C1CNC(=S)N1 | 201.251 | 51.8042 | -0.0583 | 4 | 2 | 24 | 64.93 |
CNC1C=NNS(=O)(=O)CC1(C)O | CNC1C=NNS(=O)(=O)CC1(C)O | true | CCC1CCCC(C)(C)CC1(C)C | O=S1(=O)CCCC=NN1 | 207.255 | 48.886 | -1.7558 | 5 | 3 | 26 | 90.79 |
O=S1(=O)OC2C1OCCC2CC#N | N#CCC1CCOC2C1OS2(=O)=O | false | CCCC1CCCC2C1CC2(C)C | O=S1(=O)OC2CCCOC21 | 203.219 | 41.8698 | -0.00872 | 5 | 0 | 22 | 76.39 |
CC1=C2N(SC(N)=C2C#N)C(=O)N1 | Cc1[nH]c(=O)n2sc(N)c(C#N)c12 | false | CCC1C(C)CC2C(C)CC(C)C12 | O=c1[nH]cc2ccsn12 | 194.219 | 49.7591 | 0.4514 | 5 | 2 | 19 | 87.08 |
CC1C=CC2(CC12)NC(=S)N(C)N | CC1C=CC2(NC(=S)N(C)N)CC12 | false | CC(C)C(C)CC12CCC(C)C1C2 | C1=CC2CC2C1 | 197.307 | 56.8261 | 0.631 | 2 | 2 | 28 | 41.29 |
OC12CC(C3CN(C3)CC1)S2(=O)=O | O=S1(=O)C2CC1(O)CCN1CC2C1 | false | CC12CCC3CC(C3)C(C1)C2(C)C | O=S1(=O)C2CCN3CC(C3)C1C2 | 203.263 | 46.8216 | -0.8024 | 4 | 1 | 26 | 57.61 |
CC(=CCON=C1NN=NS1)C#C | C#CC(C)=CCON=c1[nH]nns1 | false | CCC(C)CCCCC1CCCC1 | N=c1[nH]nns1 | 196.235 | 48.3647 | 0.278 | 5 | 1 | 21 | 63.16 |
CC1=CCN(C=N)C2=C(O1)N=CS2 | CC1=CCN(C=N)c2scnc2O1 | false | CCC1CCC(C)CC2CCCC12 | C1=COc2ncsc2NC1 | 195.247 | 52.6287 | 1.85277 | 4 | 1 | 22 | 49.21 |
CS(=O)(=O)OC1C2CNC(C2)C1N | CS(=O)(=O)OC1C2CNC(C2)C1N | true | CC1C2CCC(C2)C1CC(C)(C)C | C1CC2CC1CN2 | 206.267 | 47.5899 | -1.3498 | 5 | 2 | 27 | 81.42 |
CC1=COS(=O)(=O)C(C)(C)C1C#C | C#CC1C(C)=COS(=O)(=O)C1(C)C | false | CCC1C(C)CCC(C)(C)C1(C)C | O=S1(=O)CCC=CO1 | 200.259 | 50.1638 | 1.2782 | 3 | 0 | 25 | 43.37 |
CC1=C(C)S(=O)(=O)C(=CNN)C=N1 | CC1=C(C)S(=O)(=O)C(=CNN)C=N1 | true | CCCC1CCC(C)C(C)C1(C)C | C=C1C=NC=CS1(=O)=O | 201.251 | 51.1919 | 0.0417 | 5 | 2 | 24 | 84.55 |
CNCC(CC#N)OC1=CN=NS1 | CNCC(CC#N)Oc1cnns1 | false | CCCC(CCC)CC1CCCC1 | c1csnn1 | 198.251 | 48.4817 | 0.41858 | 6 | 1 | 23 | 70.83 |
CS(=O)(=O)NC1CCC1(N)C(N)=O | CS(=O)(=O)NC1CCC1(N)C(N)=O | true | CC(C)C1(C)CCC1CC(C)(C)C | C1CCC1 | 207.255 | 47.1143 | -2.1192 | 4 | 3 | 26 | 115.28 |
CCC1(COC1CS(N)(=O)=O)C#C | C#CC1(CC)COC1CS(N)(=O)=O | false | CCC1(CC)CCC1CC(C)(C)C | C1COC1 | 203.263 | 49.2712 | -0.2967 | 3 | 1 | 26 | 69.39 |
COCC1=C(N)C=C(S1)N1CC1C | COCc1sc(N2CC2C)cc1N | false | CCCC1CC(C2CC2C)CC1C | c1csc(N2CC2)c1 | 198.291 | 56.2524 | 1.6852 | 4 | 1 | 27 | 38.26 |
CC1=NNCC(=O)C=CCS1(=O)=O | CC1=NNCC(=O)C=CCS1(=O)=O | true | CC1CCCC(C)C(C)(C)CCC1 | O=C1C=CCS(=O)(=O)C=NNC1 | 202.235 | 49.0455 | -0.5369 | 5 | 1 | 23 | 75.6 |
CCNS(=O)(=O)CC(C)(CC)CC | CCNS(=O)(=O)CC(C)(CC)CC | true | CCCC(C)(C)CC(C)(CC)CC | 207.339 | 56.1525 | 1.752 | 2 | 1 | 34 | 46.17 | |
CC12CNC=C1C(=O)NC(=S)N2O | CC12CNC=C1C(=O)NC(=S)N2O | true | CC1CC(C)C2CCCC2(C)C1C | O=C1NC(=S)NC2CNC=C12 | 199.235 | 48.8569 | -0.6619 | 4 | 3 | 22 | 64.6 |
CC1C=CC2=C1C=C(Cl)C(Cl)=C2Cl | CC1C=Cc2c1cc(Cl)c(Cl)c2Cl | false | CC1CC2C(C)CCC2C(C)C1C | C1=Cc2ccccc2C1 | 233.525 | 58.921 | 4.7771 | 0 | 0 | 20 | 0 |
NS(=O)(=O)NC1CC(=O)NC1CO | NS(=O)(=O)NC1CC(=O)NC1CO | true | CCC1CC(C)CC1CC(C)(C)C | O=C1CCCN1 | 209.227 | 43.6644 | -2.9711 | 4 | 4 | 24 | 121.52 |
CCC1CCCC(OS1(=O)=O)=CC | CC=C1CCCC(CC)S(=O)(=O)O1 | false | CCC1CCCC(CC)C(C)(C)C1 | C=C1CCCCS(=O)(=O)O1 | 204.291 | 51.6918 | 2.1991 | 3 | 0 | 29 | 43.37 |
CC1NCC2=CSC(C)=C2NC1=N | Cc1scc2c1NC(=N)C(C)NC2 | false | CC1CCC2CCC(C)C2CC1C | N=C1CNCc2cscc2N1 | 195.291 | 56.7071 | 1.93739 | 3 | 3 | 26 | 47.91 |
NC1=C(Cl)C=C2N1OC(=C)C21CO1 | C=C1On2c(cc(Cl)c2N)C12CO2 | false | CC1CC2C(CC(C)C23CC3)C1C | C=C1On2cccc2C12CO2 | 198.609 | 47.2044 | 0.9051 | 4 | 1 | 20 | 52.71 |
NCC1OC(=O)CC2=C1SN=C2N | NCC1OC(=O)Cc2c(N)nsc21 | false | CCC1CC(C)CC2C(C)CCC12 | O=C1Cc2cnsc2CO1 | 199.235 | 48.1178 | -0.1756 | 6 | 2 | 22 | 91.23 |
CC1=NC2=C(CC(=C)N(C2)C=O)S1 | C=C1Cc2sc(C)nc2CN1C=O | false | CCC1CC2CC(C)CC2CC1C | C=C1Cc2scnc2CN1 | 194.259 | 51.302 | 1.47972 | 3 | 0 | 23 | 33.2 |
CC1NC(=S)NN(CC1=O)C1CC1 | CC1NC(=S)NN(C2CC2)CC1=O | false | CC1CC(C)C(C)CC(C2CC2)C1 | O=C1CNC(=S)NN(C2CC2)C1 | 199.279 | 53.0664 | -0.1989 | 3 | 2 | 26 | 44.37 |
CC(CC(=O)CO)N(C=C)C(N)=S | C=CN(C(N)=S)C(C)CC(=O)CO | false | CCC(C)CC(C)C(CC)C(C)C | 202.279 | 54.9932 | 0.0155 | 3 | 2 | 27 | 66.56 | |
C=C1OCCC1OC1=CNC(=N)S1 | C=C1OCCC1Oc1c[nH]c(=N)s1 | false | CC1CCC(CC2CCCC2C)C1 | C=C1OCCC1Oc1c[nH]c(=N)s1 | 198.247 | 48.6494 | 1.23707 | 4 | 2 | 23 | 58.1 |
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