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
|
|---|---|---|---|---|---|---|---|---|---|---|---|
N#CCCC1CN1NC1=NSN=C1 | N#CCCC1CN1Nc1cnsn1 | false | CCCCC1CC1CC1CCCC1 | c1nsnc1NN1CC1 | 195.251 | 48.8727 | 0.85298 | 6 | 1 | 22 | 64.61 |
NN1C2=C(CC(O)C2)CONC1=S | NN1C(=S)NOCC2=C1CC(O)C2 | false | CC1CC2CCCC(C)C(C)C2C1 | S=C1NOCC2=C(CCC2)N1 | 201.251 | 49.9789 | -0.6094 | 4 | 3 | 24 | 70.75 |
COS(=O)(=O)C(C)(C#C)C1CCN1 | C#CC(C)(C1CCN1)S(=O)(=O)OC | false | CCC(C)(C)C(C)(CC)C1CCC1 | C1CNC1 | 203.263 | 49.5745 | -0.2836 | 4 | 1 | 26 | 55.4 |
N=C1NN2C=C3N=CSC3=C2C1=O | N=C1Nn2cc3ncsc3c2C1=O | false | CC1CC2CC3CCCC3C2C1C | N=C1Nn2cc3ncsc3c2C1=O | 192.203 | 49.0279 | 0.81487 | 5 | 2 | 17 | 70.77 |
CC1CC11NNC(=O)N(C)S1(=O)=O | CC1CC12NNC(=O)N(C)S2(=O)=O | false | CC1CCC2(CC2C)C(C)(C)C1C | O=C1NNC2(CC2)S(=O)(=O)N1 | 205.239 | 44.8622 | -0.7881 | 4 | 2 | 24 | 78.51 |
CS(=O)(=O)N(O)C=C1CC(=C)C=C1 | C=C1C=CC(=CN(O)S(C)(=O)=O)C1 | false | CC1CCC(CC(C)C(C)(C)C)C1 | C=C1C=CC(=C)C1 | 201.247 | 49.4493 | 1.0372 | 3 | 1 | 24 | 57.61 |
CS(=O)(=O)N1CC=CC2NC2C1=N | CS(=O)(=O)N1CC=CC2NC2C1=N | true | CC1C2CC2CCCC1C(C)(C)C | N=C1NCC=CC2NC12 | 201.251 | 49.1282 | -0.86453 | 4 | 2 | 24 | 83.17 |
CC#CC(COC=O)N(N)C(N)=S | CC#CC(COC=O)N(N)C(N)=S | true | CCCCC(CCC)C(C)C(C)C | 201.251 | 52.0658 | -1.0294 | 4 | 2 | 24 | 81.58 |
|
CCC12COC(C1)C1CC1S2(=O)=O | CCC12COC(C1)C1CC1S2(=O)=O | true | CCC12CCC(C1)C1CC1C2(C)C | O=S1(=O)C2COC(C2)C2CC21 | 202.275 | 48.1938 | 0.741 | 3 | 0 | 27 | 43.37 |
CCC1=CC2(CCC2)CS(=O)(=O)N1 | CCC1=CC2(CCC2)CS(=O)(=O)N1 | true | CCC1CC(C)(C)CC2(CCC2)C1 | O=S1(=O)CC2(C=CN1)CCC2 | 201.291 | 51.5805 | 1.3836 | 2 | 1 | 28 | 46.17 |
OCCC1=CC(=O)SN1CC=NO | O=c1cc(CCO)n(CC=NO)s1 | false | CCCCC1CC(C)CC1CCC | O=c1cc[nH]s1 | 202.235 | 49.6473 | -0.0954 | 6 | 2 | 23 | 74.82 |
O=S1(=O)CC23CNCC2=CC2C3C12 | O=S1(=O)CC23CNCC2=CC2C3C21 | false | CC1(C)CC23CCCC2CC2C1C23 | O=S1(=O)CC23CNCC2=CC2C3C21 | 197.259 | 47.9405 | -0.441 | 3 | 1 | 24 | 46.17 |
CC1NCC(=C)C1C#CS(O)(=O)=O | C=C1CNC(C)C1C#CS(=O)(=O)O | false | CC1CCC(C)C1CCC(C)(C)C | C=C1CCNC1 | 201.247 | 49.4193 | -0.0008 | 3 | 2 | 24 | 66.4 |
C=CC1=C2SC(NCC#CC#C2)=N1 | C=Cc1nc2sc1C#CC#CCN2 | false | CCC1CC2CCCCCCC1C2 | C1#CCNc2ncc(s2)C#C1 | 186.239 | 55.3487 | 1.5665 | 3 | 1 | 19 | 24.92 |
OCC1C2C1S(=O)(=O)OC2=CC#N | N#CC=C1OS(=O)(=O)C2C(CO)C12 | false | CCCC1CC(C)(C)C2C(CC)C12 | C=C1OS(=O)(=O)C2CC12 | 201.203 | 41.5546 | -0.63922 | 5 | 1 | 20 | 87.39 |
NC1=CC(N)=C(CC#N)C(N)=C1Cl | N#CCc1c(N)cc(N)c(Cl)c1N | false | CCCC1C(C)CC(C)C(C)C1C | c1ccccc1 | 196.641 | 54.0062 | 1.15268 | 4 | 3 | 22 | 101.85 |
CN1SN=C(OCCCC#C)C1=O | C#CCCCOc1nsn(C)c1=O | false | CCCCCCC1CCC(C)C1C | O=c1cns[nH]1 | 198.247 | 50.917 | 0.634 | 5 | 0 | 23 | 44.12 |
COC=CC1C=CC2C1N2C(N)=S | COC=CC1C=CC2C1N2C(N)=S | true | CCCCC1CCC2C(C(C)C)C12 | C1=CC2NC2C1 | 196.275 | 54.9794 | 0.6289 | 2 | 1 | 25 | 38.26 |
CC(=O)N1OCS(=O)(=O)C1(C)C#C | C#CC1(C)N(C(C)=O)OCS1(=O)=O | false | CCC1(C)C(C(C)C)CCC1(C)C | O=S1(=O)CNOC1 | 203.219 | 44.6298 | -0.4982 | 4 | 0 | 22 | 63.68 |
CC1(CNC(=S)NNCCN1)C#N | CC1(C#N)CNC(=S)NNCCN1 | false | CCC1(C)CCCCCC(C)CC1 | S=C1NCCNCCNN1 | 199.283 | 53.7598 | -1.15942 | 4 | 4 | 26 | 71.91 |
CCOC1=C(Cl)C(=CN1)C(O)C=C | C=CC(O)c1c[nH]c(OCC)c1Cl | false | CCCC1CCC(C(C)CC)C1C | c1cc[nH]c1 | 201.653 | 52.1285 | 2.2862 | 2 | 2 | 25 | 45.25 |
CN(N)C(=S)N(C=C)N1CC1(C)C | C=CN(C(=S)N(C)N)N1CC1(C)C | false | CCC(C(C)C(C)C)C1CC1(C)C | C1CN1 | 200.311 | 57.3694 | 0.5315 | 3 | 1 | 29 | 35.51 |
CN(O)S(=O)(=O)N(C)CC=CC#N | CN(O)S(=O)(=O)N(C)CC=CC#N | true | CCCCCC(C)C(C)(C)C(C)C | 205.239 | 45.8523 | -0.43622 | 4 | 1 | 24 | 84.64 |
|
ON1SC2=C(CCC(=C2)C#N)C1=O | N#CC1=Cc2sn(O)c(=O)c2CC1 | false | CCC1CCC2C(C1)CC(C)C2C | O=c1[nH]sc2c1CCC=C2 | 194.215 | 47.6745 | 1.00028 | 5 | 1 | 19 | 66.02 |
CC(CC(O)S(=O)(=O)C1CC1)C#N | CC(C#N)CC(O)S(=O)(=O)C1CC1 | false | CCC(C)CC(C)C(C)(C)C1CC1 | C1CC1 | 203.263 | 47.3426 | 0.43178 | 4 | 1 | 26 | 78.16 |
CCC1=CN=C(CCOC)C=C1Cl | CCc1cnc(CCOC)cc1Cl | false | CCCCC1CCC(CC)C(C)C1 | c1ccncc1 | 199.681 | 54.205 | 2.4863 | 2 | 0 | 27 | 22.12 |
NC(C#C)C(N)C1=C(N)C=C(N)S1 | C#CC(N)C(N)c1sc(N)cc1N | false | CCC(C)C(C)C1CC(C)CC1C | c1ccsc1 | 196.279 | 56.8806 | -0.1272 | 5 | 4 | 25 | 104.08 |
CN(C)C12CC1C1=CSN=C1C2O | CN(C)C12CC1c1csnc1C2O | false | CC(C)C12CC1C1CCCC1C2C | c1snc2c1C1CC1C2 | 196.275 | 50.8498 | 0.9778 | 4 | 1 | 25 | 36.36 |
CC1CNN2SC(=N)N=C2C1(C)O | CC1CNn2sc(=N)nc2C1(C)O | false | CC1CC2CCC(C)C(C)(C)C2C1 | N=c1nc2n(s1)NCCC2 | 200.267 | 48.9212 | -0.17523 | 6 | 3 | 25 | 73.93 |
CC1OC2=C(N)SC(NCC#C1)=C2 | CC1C#CCNc2cc(c(N)s2)O1 | false | CC1CCCCC2CC(C)C(C1)C2 | C1#CCOc2csc(c2)NC1 | 194.259 | 55.0871 | 1.5265 | 4 | 2 | 23 | 47.28 |
CN=C1NCC(C)S(=O)(=O)C1C=O | CN=C1NCC(C)S(=O)(=O)C1C=O | true | CCC1CCC(C)C(C)(C)C1CC | N=C1CS(=O)(=O)CCN1 | 204.251 | 49.5955 | -1.0113 | 4 | 1 | 25 | 75.6 |
O=CC1=C2OC(CC#C)=NC2=NS1 | C#CCc1nc2nsc(C=O)c2o1 | false | CCCC1CC2CCC(CC)C2C1 | c1nc2nscc2o1 | 192.199 | 47.6055 | 1.2725 | 5 | 0 | 17 | 55.99 |
O=CC=C1CCCCNS(=O)(=O)N1 | O=CC=C1CCCCNS(=O)(=O)N1 | true | CCCC1CCCCCC(C)(C)C1 | C=C1CCCCNS(=O)(=O)N1 | 204.251 | 48.0562 | -0.3229 | 3 | 2 | 25 | 75.27 |
OC1C=CCC2(O)C1=COS2(=O)=O | O=S1(=O)OC=C2C(O)C=CCC21O | false | CC1CCCC2(C)C1CCC2(C)C | O=S1(=O)OC=C2CC=CCC21 | 204.203 | 42.8014 | -0.7603 | 5 | 2 | 21 | 83.83 |
ON=C1C(NC(=S)N1C=C)C1CN1 | C=CN1C(=S)NC(C2CN2)C1=NO | false | CCC1C(C)CC(C2CC2)C1CC | N=C1NC(=S)NC1C1CN1 | 198.251 | 52.5699 | -0.5519 | 4 | 3 | 23 | 69.8 |
CNS(=O)(=O)C(=C)C1=NC(N)=CS1 | C=C(c1nc(N)cs1)S(=O)(=O)NC | false | CCC(C)(C)C(C)C1CCC(C)C1 | c1cscn1 | 219.291 | 53.5399 | 0.2452 | 5 | 2 | 22 | 85.08 |
CCCC1OCC2=C1C(Cl)=C(N)S2 | CCCC1OCc2sc(N)c(Cl)c21 | false | CCCC1CCC2CC(C)C(C)C12 | c1cc2c(s1)COC2 | 217.721 | 56.1794 | 3.3551 | 3 | 1 | 25 | 35.25 |
CNC1C2C(NC(=S)NC12C)C=O | CNC1C2C(C=O)NC(=S)NC12C | false | CCC1CC(C)CC2(C)C(CC)C12 | S=C1NCC2CC2N1 | 199.279 | 53.4641 | -0.9919 | 3 | 3 | 26 | 53.16 |
COC(C)=CC=C(C=C)S(O)(=O)=O | C=CC(=CC=C(C)OC)S(=O)(=O)O | false | CCC(C)CCC(CC)C(C)(C)C | 204.247 | 50.5946 | 1.4943 | 3 | 1 | 25 | 63.6 |
|
CNC1=C2N(OCC=C2C)C=C1Cl | CNc1c(Cl)cn2c1C(C)=CCO2 | false | CCC1C(C)CC2CCCC(C)C21 | C1=Cc2cccn2OC1 | 198.653 | 54.0867 | 2.0287 | 3 | 1 | 24 | 26.19 |
CC1CC2=NNC(=S)NNC2CO1 | CC1CC2=NNC(=S)NNC2CO1 | true | CC1CCC2CCC(C)CC2CC1 | S=C1NN=C2CCOCC2NN1 | 200.267 | 53.2591 | -0.4979 | 4 | 3 | 25 | 57.68 |
NCC=C1CN(N=CCO1)C(N)=S | NCC=C1CN(C(N)=S)N=CCO1 | false | CCCC1CCCCC(C(C)C)C1 | C=C1CNN=CCO1 | 200.267 | 55.0728 | -0.6094 | 4 | 2 | 25 | 76.87 |
OCC(C=CO)=C1C=CNS1(=O)=O | O=S1(=O)NC=CC1=C(C=CO)CO | false | CCCC(CC)C1CCCC1(C)C | C=C1C=CNS1(=O)=O | 203.219 | 47.0761 | -0.2488 | 4 | 3 | 22 | 86.63 |
CC1=CSN=C1N(OCCN)C=N | Cc1csnc1N(C=N)OCCN | false | CCCCC(CC)C1CCCC1C | c1cnsc1 | 200.267 | 53.1201 | 0.75529 | 5 | 2 | 25 | 75.23 |
CC(C#CC1=CC=CS1)C(C)=NO | CC(=NO)C(C)C#Cc1cccs1 | false | CCC(C)C(C)CCC1CCCC1 | c1ccsc1 | 193.271 | 55.2565 | 2.5858 | 3 | 1 | 24 | 32.59 |
CN(CC=CNC=N)C1=NSC=C1 | CN(CC=CNC=N)c1ccsn1 | false | CCCCCCC(C)C1CCCC1 | c1cnsc1 | 196.279 | 56.4434 | 1.28967 | 4 | 2 | 25 | 52.01 |
CC1=C2SC3=C(C4CN4C3)N2C=N1 | Cc1ncn2c3c(sc12)CN1CC31 | false | CC1CCC2C1CC1CC3CC3C12 | c1ncn2c3c(sc12)CN1CC31 | 191.259 | 50.957 | 1.57452 | 4 | 0 | 22 | 20.31 |
ClC1=CN(C=C1)N1CCCS1(=O)=O | O=S1(=O)CCCN1n1ccc(Cl)c1 | false | CC1CCC(C2CCCC2(C)C)C1 | O=S1(=O)CCCN1n1cccc1 | 220.681 | 50.9298 | 0.813 | 3 | 0 | 22 | 42.31 |
CC(C)C1=CC2=C(N1)OC(S2)=NO | CC(C)c1cc2sc(=NO)oc2[nH]1 | false | CCC1CC2CC(C(C)C)CC2C1 | N=c1oc2[nH]ccc2s1 | 198.247 | 49.8802 | 2.2357 | 4 | 2 | 23 | 61.52 |
CN1C(CN=CNC=O)CNC1=S | CN1C(=S)NCC1CN=CNC=O | false | CCCCCCC1CCC(C)C1C | S=C1NCCN1 | 200.267 | 54.7104 | -1.0508 | 3 | 2 | 25 | 56.73 |
CC1=CN2C=NN=C2C(Cl)=CC1=N | Cc1cn2cnnc2c(Cl)cc1=N | false | CC1CC(C)C2CCCC2CC1C | N=c1ccc2nncn2cc1 | 194.625 | 48.5887 | 1.17059 | 4 | 1 | 20 | 54.04 |
NCCN(CCC=C)S(=O)(=O)C#C | C#CS(=O)(=O)N(CCN)CCC=C | false | CCCCC(CCC)C(C)(C)CC | 202.279 | 53.1942 | -0.2563 | 3 | 1 | 27 | 63.4 |
|
COCC1OC(C)C2=CSN=C2O1 | COCC1Oc2nscc2C(C)O1 | false | CCCC1CC(C)C2CCCC2C1 | c1snc2c1COCO2 | 201.247 | 47.906 | 1.5856 | 5 | 0 | 24 | 40.58 |
CCC1=C(C=O)C2=C(CN1)SC=N2 | CCC1=C(C=O)c2ncsc2CN1 | false | CCC1CCC2CCCC2C1CC | C1=Cc2ncsc2CN1 | 194.259 | 52.2287 | 1.5663 | 4 | 1 | 23 | 41.99 |
NC1=CC2=NCCCC(=O)ON2S1 | NC1=CC2=NCCCC(=O)ON2S1 | true | CC1CCCCC2CC(C)CC2C1 | O=C1CCCN=C2C=CSN2O1 | 199.235 | 49.3284 | 0.4008 | 6 | 1 | 22 | 67.92 |
CCNC12CC1NS(=O)(=O)NC2C | CCNC12CC1NS(=O)(=O)NC2C | true | CCCC12CC1CC(C)(C)CC2C | O=S1(=O)NCC2CC2N1 | 205.283 | 49.4659 | -1.0669 | 3 | 3 | 28 | 70.23 |
CN(C)N1C(O)=CC(Cl)=C1N1CC1 | CN(C)n1c(O)cc(Cl)c1N1CC1 | false | CC(C)C1C(C)CC(C)C1C1CC1 | c1c[nH]c(N2CC2)c1 | 201.657 | 53.3848 | 0.8647 | 4 | 1 | 25 | 31.41 |
NC(=S)N1CC(N)(C1)C#CC(O)=O | NC(=S)N1CC(N)(C#CC(=O)O)C1 | false | CC(C)CCC1(C)CC(C(C)C)C1 | C1CNC1 | 199.235 | 50.6886 | -1.6689 | 3 | 3 | 22 | 92.58 |
OCCN1C(=N)SC(C=O)=C1CO | N=c1sc(C=O)c(CO)n1CCO | false | CCCC1C(C)CC(CC)C1CC | N=c1[nH]ccs1 | 202.235 | 46.5598 | -0.67383 | 6 | 3 | 23 | 86.31 |
COC(=CCC(C)N)N(O)C(N)=S | COC(=CCC(C)N)N(O)C(N)=S | true | CCC(CCC(C)C)C(C)C(C)C | 205.283 | 53.7693 | 0.1463 | 4 | 3 | 28 | 84.74 |
|
CN1CC(O)C2CCS(=O)(=O)N=C12 | CN1CC(O)C2CCS(=O)(=O)N=C21 | false | CC1CC(C)C2CC(C)(C)CCC12 | O=S1(=O)CCC2CCNC2=N1 | 204.251 | 47.9656 | -0.9591 | 4 | 1 | 25 | 69.97 |
CC=COC(C)C1OC2=NSN=C12 | CC=COC(C)C1Oc2nsnc21 | false | CCCCC(C)C1CC2CCCC21 | C1Oc2nsnc21 | 198.247 | 48.639 | 1.9103 | 5 | 0 | 23 | 44.24 |
OCC12C=CC3CS(=O)(=O)C1C2O3 | O=S1(=O)CC2C=CC3(CO)C(O2)C31 | false | CCC12CCC3CC1C2C(C)(C)C3 | O=S1(=O)CC2C=CC3C(O2)C31 | 202.231 | 44.8946 | -0.9007 | 4 | 1 | 23 | 63.6 |
CC1(NC(=S)N2CC3CC3C12)C=O | CC1(C=O)NC(=S)N2CC3CC3C21 | false | CCC1(C)CC(C)C2CC3CC3C21 | S=C1NCC2C3CC3CN12 | 196.275 | 52.2937 | 0.1524 | 2 | 1 | 25 | 32.34 |
O=CCCC1=NS(=O)(=O)C(=N1)C#C | C#CC1=NC(CCC=O)=NS1(=O)=O | false | CCCCC1CC(CC)C(C)(C)C1 | O=S1(=O)C=NC=N1 | 198.203 | 47.9208 | -0.2609 | 4 | 0 | 19 | 75.93 |
CNCC(C#N)C1=NC=NC=C1Cl | CNCC(C#N)c1ncncc1Cl | false | CCCC(CC)C1CCCCC1C | c1cncnc1 | 196.641 | 49.3227 | 0.95658 | 4 | 1 | 22 | 61.6 |
CC1=CCC2(C)CCC2(C)S1(=O)=O | CC1=CCC2(C)CCC2(C)S1(=O)=O | true | CC1CCC2(C)CCC2(C)C1(C)C | O=S1(=O)C=CCC2CCC21 | 200.303 | 53.0398 | 2.2675 | 2 | 0 | 29 | 34.14 |
COCC=CN1CC2OC2S1(=O)=O | COCC=CN1CC2OC2S1(=O)=O | true | CCCCCC1CC2CC2C1(C)C | O=S1(=O)NCC2OC21 | 205.235 | 45.3028 | -0.4832 | 4 | 0 | 24 | 59.14 |
N=C1N=C(CCC=O)C2=C1C=CS2 | N=C1N=C(CCC=O)c2sccc21 | false | CCCCC1CC(C)C2CCCC12 | N=C1N=Cc2sccc21 | 192.243 | 52.9827 | 1.85527 | 3 | 1 | 21 | 53.28 |
C=C1CC2(NCC2O1)C1=CSC=C1 | C=C1CC2(c3ccsc3)NCC2O1 | false | CC1CC2CCC2(C2CCCC2)C1 | C=C1CC2(c3ccsc3)NCC2O1 | 193.271 | 52.6297 | 1.8492 | 3 | 1 | 24 | 21.26 |
OC1C2=C(NS1(=O)=O)C1CC2CO1 | O=S1(=O)NC2=C(C3COC2C3)C1O | false | CC1C2C3CCC(C3)C2CC1(C)C | O=S1(=O)CC2=C(N1)C1CC2CO1 | 203.219 | 42.9353 | -1.0894 | 4 | 2 | 22 | 75.63 |
NCC1C(N)CC=C1C1=CC=CS1 | NCC1C(c2cccs2)=CCC1N | false | CCC1C(C)CCC1C1CCCC1 | C1=C(c2cccs2)CCC1 | 194.303 | 57.4328 | 1.4374 | 3 | 2 | 27 | 52.04 |
CC1NC2CC1C1=C(SC=C1)C=C2 | CC1NC2C=Cc3sccc3C1C2 | false | CC1CC2CCC3CCCC3C1C2 | C1=CC2CC(CN2)c2ccsc21 | 191.299 | 57.0967 | 2.6089 | 2 | 1 | 26 | 12.03 |
CNS(=O)(=O)C(C)(NC(N)=N)C=C | C=CC(C)(NC(=N)N)S(=O)(=O)NC | false | CCC(C)(C)C(C)(CC)CC(C)C | 206.271 | 51.6313 | -1.07913 | 3 | 4 | 27 | 108.07 |
|
CN1N=CC2CNCC1CS2(=O)=O | CN1N=CC2CNCC1CS2(=O)=O | true | CC1CCC2CCCC1CC2(C)C | O=S1(=O)CC2CNCC1C=NN2 | 203.267 | 50.4875 | -1.3272 | 5 | 1 | 26 | 61.77 |
OCC=C1C(O)C2=CSC=C2C1=C | C=C1C(=CCO)C(O)c2cscc21 | false | CCCC1C(C)C2CCCC2C1C | C=C1Cc2cscc2C1=C | 194.255 | 53.4816 | 1.727 | 3 | 2 | 23 | 40.46 |
CN1CC2=C(N)N(C)C=C(Cl)C2=N1 | CN1CC2=C(N)N(C)C=C(Cl)C2=N1 | true | CC1CC2C(C)CC(C)C(C)C2C1 | C1=CC2=NNCC2=CN1 | 198.657 | 52.9774 | 0.4837 | 4 | 1 | 24 | 44.86 |
CC1=C(N)SC2=C1SC(CN)=C2C | Cc1c(N)sc2c(C)c(CN)sc12 | false | CCC1CC2C(C)C(C)CC2C1C | c1cc2sccc2s1 | 212.343 | 61.4798 | 2.62054 | 4 | 2 | 25 | 52.04 |
CC1=CC2=C(NC(=O)N2C=NO)S1 | Cc1cc2c([nH]c(=O)n2C=NO)s1 | false | CCCC1C(C)CC2CC(C)CC21 | O=c1[nH]c2ccsc2[nH]1 | 197.219 | 50.8492 | 0.96512 | 5 | 2 | 20 | 70.38 |
CC(=NO)N(C=O)C1CS(=O)(=O)C1 | CC(=NO)N(C=O)C1CS(=O)(=O)C1 | true | CCC(C)C(CC)C1CC(C)(C)C1 | O=S1(=O)CCC1 | 206.223 | 45.2403 | -0.9506 | 5 | 1 | 23 | 87.04 |
O=C(C=CNC1CC1)C1=CC=CS1 | O=C(C=CNC1CC1)c1cccs1 | false | CC(CCCC1CC1)C1CCCC1 | O=C(C=CNC1CC1)c1cccs1 | 193.271 | 53.9472 | 2.1965 | 3 | 1 | 24 | 29.1 |
CC1CC2(CO2)S(=O)(=O)N2CCC12 | CC1CC2(CO2)S(=O)(=O)N2CCC12 | true | CC1CC2(CC2)C(C)(C)C2CCC12 | O=S1(=O)N2CCC2CCC12CO2 | 203.263 | 46.4948 | 0.1568 | 3 | 0 | 26 | 49.91 |
C=C(CC1COC1)OC1=NC=NS1 | C=C(CC1COC1)Oc1ncns1 | false | CC(CC1CCCC1)CC1CCC1 | C=C(CC1COC1)Oc1ncns1 | 198.247 | 48.603 | 1.4671 | 5 | 0 | 23 | 44.24 |
CC1(CC(=C)C(=C)O1)C1=CSC=C1 | C=C1CC(C)(c2ccsc2)OC1=C | false | CC1CC(C)(C2CCCC2)CC1C | C=C1CC(c2ccsc2)OC1=C | 192.283 | 55.653 | 3.4535 | 2 | 0 | 25 | 9.23 |
CCN1SC(CC#N)=C2N=CN=C12 | CCn1sc(CC#N)c2ncnc1-2 | false | CCCC1CC(CC)C2CCCC12 | c1nc2cs[nH]c-2n1 | 192.247 | 49.512 | 1.53038 | 5 | 0 | 21 | 54.5 |
CC=CCC=CC(C)C1=NSN=N1 | CC=CCC=CC(C)c1nnsn1 | false | CCCCCCC(C)C1CCCC1 | c1nnsn1 | 195.291 | 54.69 | 2.559 | 4 | 0 | 26 | 38.67 |
OCC(=C)CC(=O)C1=NC(=O)SN1 | C=C(CO)CC(=O)c1nc(=O)s[nH]1 | false | CCC(C)CC(C)C1CCC(C)C1 | O=c1nc[nH]s1 | 200.219 | 47.908 | -0.0473 | 5 | 2 | 21 | 83.05 |
O=S(=O)(COC1CCC=CC1)C#C | C#CS(=O)(=O)COC1CC=CCC1 | false | CCC(C)(C)CCC1CCCCC1 | C1=CCCCC1 | 200.259 | 50.4838 | 1.0747 | 3 | 0 | 25 | 43.37 |
CN=CN1C(=O)C2=C(CN)SN=C12 | CN=CN1C(=O)c2c1nsc2CN | false | CCCC1C(C)C2C(CC)CCC12 | O=C1Nc2nscc21 | 196.235 | 51.2309 | 0.2201 | 5 | 1 | 21 | 71.58 |
OCCCC(=O)NC(=S)NC1CC1 | O=C(CCCO)NC(=S)NC1CC1 | false | CCCCC(C)CC(C)CC1CC1 | C1CC1 | 202.279 | 53.2182 | -0.088 | 3 | 3 | 27 | 61.36 |
NC(=S)NC1=NC=C(C1)C(O)C#N | N#CC(O)C1=CN=C(NC(N)=S)C1 | false | CCC(C)C1CCC(CC(C)C)C1 | C1=CN=CC1 | 196.235 | 51.6759 | -0.60982 | 4 | 3 | 21 | 94.43 |
CC(C)NC(=O)OCS(=O)(=O)C#C | C#CS(=O)(=O)COC(=O)NC(C)C | false | CCC(C)(C)CCC(C)CC(C)C | 205.235 | 47.3725 | 0.084 | 4 | 1 | 24 | 72.47 |
|
CNCC1=NSC=C1C1CCCO1 | CNCc1nscc1C1CCCO1 | false | CCCC1CCCC1C1CCCC1 | c1nscc1C1CCCO1 | 198.291 | 52.8047 | 1.714 | 4 | 1 | 27 | 34.15 |
ClC1=CNC(=C1)C#CC1OC=NO1 | Clc1c[nH]c(C#CC2OC=NO2)c1 | false | CC1CCC(CCC2CCCC2)C1 | C(#CC1OC=NO1)c1ccc[nH]1 | 196.593 | 47.1307 | 1.3358 | 3 | 1 | 18 | 46.61 |
NS(=O)(=O)C1=CC2CCC1C(O)C2 | NS(=O)(=O)C1=CC2CCC1C(O)C2 | true | CC1CC2CCC1C(C(C)(C)C)C2 | C1=CC2CCC1CC2 | 203.263 | 48.028 | -0.0504 | 3 | 2 | 26 | 80.39 |
S=C(N1CC1)N1CC2=NOCC2N1 | S=C(N1CC1)N1CC2=NOCC2N1 | true | CC(C1CC1)C1CC2CCCC2C1 | S=C(N1CC1)N1CC2=NOCC2N1 | 198.251 | 51.1877 | -0.8381 | 4 | 1 | 23 | 39.87 |
CC1OC(N)=CS(=O)(=O)C(O)C=C1 | CC1C=CC(O)S(=O)(=O)C=C(N)O1 | false | CC1CCC(C)C(C)(C)CC(C)C1 | O=S1(=O)C=COCC=CC1 | 205.235 | 46.884 | -0.5479 | 5 | 2 | 24 | 89.62 |
CCN(C)C(=S)NC(C#C)C1CO1 | C#CC(NC(=S)N(C)CC)C1CO1 | false | CCC(C)C(C)CC(CC)C1CC1 | C1CO1 | 198.291 | 56.3987 | 0.2132 | 2 | 1 | 27 | 27.8 |
CON=CC(NC1=CN=CS1)C#C | C#CC(C=NOC)Nc1cncs1 | false | CCCCC(CC)CC1CCCC1 | c1cscn1 | 195.247 | 53.8587 | 1.189 | 5 | 1 | 22 | 46.51 |
CCC#CCC1=C(N)C(Cl)=C(N)N1 | CCC#CCc1[nH]c(N)c(Cl)c1N | false | CCCCCC1CC(C)C(C)C1C | c1cc[nH]c1 | 197.669 | 56.3985 | 1.7884 | 2 | 3 | 25 | 67.83 |
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