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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
O=C1NC2=C(COC2C2CCC2)S1 | O=c1[nH]c2c(s1)COC2C1CCC1 | false | CC1CC2CCC(C3CCC3)C2C1 | O=c1[nH]c2c(s1)COC2C1CCC1 | 197.259 | 49.8107 | 1.8078 | 3 | 1 | 24 | 42.09 |
CCC1C(C)C11COS(=O)(=O)C1=O | CCC1C(C)C12COS(=O)(=O)C2=O | false | CCC1C(C)C12CCC(C)(C)C2C | O=C1C2(CC2)COS1(=O)=O | 204.247 | 45.2568 | 0.5353 | 4 | 0 | 25 | 60.44 |
CC1=C(C(=C)CO)C2=C(S1)C=CN2 | C=C(CO)c1c(C)sc2cc[nH]c12 | false | CCC(C)C1C(C)CC2CCCC21 | c1cc2sccc2[nH]1 | 193.271 | 57.0325 | 2.54332 | 2 | 2 | 24 | 36.02 |
CC(C)(NC=N)C(N)C1=CSC=C1 | CC(C)(NC=N)C(N)c1ccsc1 | false | CCCC(C)(C)C(C)C1CCCC1 | c1ccsc1 | 197.307 | 57.2458 | 1.72317 | 3 | 3 | 28 | 61.9 |
CS(=O)(=O)C=C1C=CC2=COC=C12 | CS(=O)(=O)C=C1C=Cc2cocc21 | false | CC(C)(C)CC1CCC2CCCC21 | C=C1C=Cc2cocc21 | 196.227 | 50.5628 | 1.6919 | 3 | 0 | 21 | 47.28 |
CCC1=C2SC(=NN2C(N)=C1)C#C | C#Cc1nn2c(N)cc(CC)c2s1 | false | CCC1CC2C(C)CC(CC)C2C1 | c1cc2scnn2c1 | 191.259 | 54.7944 | 1.5217 | 4 | 1 | 22 | 43.32 |
CONC(=S)NNCC1(CN)CC1 | CONC(=S)NNCC1(CN)CC1 | true | CCCC(C)CCCC1(CC)CC1 | C1CC1 | 204.299 | 54.6025 | -0.7446 | 4 | 4 | 29 | 71.34 |
CC1NCCC=CC2=C1SC(N)=C2 | CC1NCCC=Cc2cc(N)sc21 | false | CC1CC2CCCCCC(C)C2C1 | C1=Cc2ccsc2CNCC1 | 194.303 | 58.8001 | 2.3978 | 3 | 2 | 27 | 38.05 |
CC1C2NC(C(C)=C2)C2=NSC=C12 | CC1=CC2NC1c1nscc1C2C | false | CC1CC2CC1C1CCCC1C2C | C1=CC2NC1Cc1csnc12 | 192.287 | 53.9507 | 2.2194 | 3 | 1 | 25 | 24.92 |
O=CC1OS(=O)(=O)C2OCC3C2C13 | O=CC1OS(=O)(=O)C2OCC3C1C32 | false | CCC1CC(C)(C)C2CCC3C1C32 | O=S1(=O)OCC2C3COC1C32 | 204.203 | 40.0668 | -0.8676 | 5 | 0 | 21 | 69.67 |
CC(OC=C)=CCN(O)S(C)(=O)=O | C=COC(C)=CCN(O)S(C)(=O)=O | false | CCCC(C)CCC(C)C(C)(C)C | 207.251 | 48.3753 | 0.7011 | 4 | 1 | 26 | 66.84 | |
CC12CCOC1S(=O)(=O)CNN=C2 | CC12C=NNCS(=O)(=O)C1OCC2 | false | CC1(C)CCCCC2(C)CCCC12 | O=S1(=O)CNN=CC2CCOC21 | 204.251 | 47.8785 | -0.2996 | 5 | 1 | 25 | 67.76 |
CNN=CC1CCN=C2SC=CN12 | CNN=CC1CCN=C2SC=CN21 | false | CCCCC1CCCC2CCCC12 | C1=CN2CCCN=C2S1 | 196.279 | 56.8287 | 0.8399 | 5 | 1 | 25 | 39.99 |
CN1CC2NC2C11CCS(=O)(=O)C1 | CN1CC2NC2C12CCS(=O)(=O)C2 | false | CC1CC2CC2C12CCC(C)(C)C2 | O=S1(=O)CCC2(C1)NCC1NC12 | 202.279 | 49.3435 | -1.1705 | 4 | 1 | 27 | 59.32 |
O=C1NSC=C1C1OC11C=NN=C1 | O=c1[nH]scc1C1OC12C=NN=C2 | false | CC1CCCC1C1CC12CCCC2 | O=c1[nH]scc1C1OC12C=NN=C2 | 195.203 | 48.4807 | 0.3167 | 5 | 1 | 18 | 70.11 |
C=C1C2CC(CC3=C1NC(=O)S3)O2 | C=C1c2[nH]c(=O)sc2CC2CC1O2 | false | CC1CC2CC3CC(C3)C(C)C2C1 | C=C1c2[nH]c(=O)sc2CC2CC1O2 | 195.243 | 50.9557 | 1.1632 | 3 | 1 | 22 | 42.09 |
CC1(C)CCN(OC(N)=O)C(=S)N1 | CC1(C)CCN(OC(N)=O)C(=S)N1 | true | CC(C)CC1CCC(C)(C)CC1C | S=C1NCCCN1 | 203.267 | 51.8041 | 0.3555 | 3 | 2 | 26 | 67.59 |
CON=C(C)C1=CC(=C)S(=O)(=O)N1 | C=C1C=C(C(C)=NOC)NS1(=O)=O | false | CCCC(C)C1CC(C)C(C)(C)C1 | C=C1C=CNS1(=O)=O | 202.235 | 49.3965 | 0.3393 | 4 | 1 | 23 | 67.76 |
CCN1C2CC1C(=C)C2S(O)(=O)=O | C=C1C2CC(C1S(=O)(=O)O)N2CC | false | CCC1C2CC1C(C(C)(C)C)C2C | C=C1CC2CC1N2 | 203.263 | 49.0496 | 0.2754 | 3 | 1 | 26 | 57.61 |
CCC1=C(SC=C1C)C=CCNC | CCc1c(C)csc1C=CCNC | false | CCCCCC1CCC(C)C1CC | c1ccsc1 | 195.331 | 61.3947 | 2.85152 | 2 | 1 | 30 | 12.03 |
N#CC1=CC(CO1)OC1=CN=NS1 | N#CC1=CC(Oc2cnns2)CO1 | false | CCC1CCC(CC2CCCC2)C1 | C1=CC(Oc2cnns2)CO1 | 195.203 | 43.973 | 0.72318 | 6 | 0 | 18 | 68.03 |
CN(OC=NN(C)C1CC1)C(N)=S | CN(OC=NN(C)C1CC1)C(N)=S | true | CC(C)C(C)CCCC(C)C1CC1 | C1CC1 | 202.283 | 54.9104 | 0.1309 | 4 | 1 | 27 | 54.09 |
CS(=O)(=O)C1(O)CCC2CC1C=C2 | CS(=O)(=O)C1(O)CCC2C=CC1C2 | false | CC(C)(C)C1(C)CCC2CCC1C2 | C1=CC2CCCC1C2 | 202.275 | 49.7646 | 0.7057 | 3 | 1 | 27 | 54.37 |
OC1CNC(C=C)S(=O)(=O)CC1=O | C=CC1NCC(O)C(=O)CS1(=O)=O | false | CCC1CCC(C)C(C)CC1(C)C | O=C1CCNCS(=O)(=O)C1 | 205.235 | 46.7883 | -1.5535 | 5 | 2 | 24 | 83.47 |
OC1C(O)C1S(=O)(=O)C1CC(O)C1 | O=S(=O)(C1CC(O)C1)C1C(O)C1O | false | CC1CC(C(C)(C)C2C(C)C2C)C1 | O=S(=O)(C1CCC1)C1CC1 | 208.235 | 43.7502 | -1.9715 | 5 | 3 | 25 | 94.83 |
CCC(NC(=S)NC)=NNCC=O | CCC(=NNCC=O)NC(=S)NC | false | CCCCCC(CC)CC(C)CC | 202.283 | 56.5861 | -0.4077 | 4 | 3 | 27 | 65.52 | |
CC1N(N)C(=S)N(O)C=CC1(C)O | CC1N(N)C(=S)N(O)C=CC1(C)O | true | CC1CCC(C)(C)C(C)C(C)C1C | S=C1NC=CCCN1 | 203.267 | 51.4757 | -0.195 | 4 | 3 | 26 | 72.96 |
CC1=C2CC(CN)(NC=O)C2=CS1 | Cc1scc2c1CC2(CN)NC=O | false | CCCC1(CC)CC2C(C)CCC21 | c1scc2c1CC2 | 196.275 | 52.6921 | 0.51262 | 3 | 2 | 25 | 55.12 |
OC(CC=C)(C=O)C1=COC=C1Cl | C=CCC(O)(C=O)c1cocc1Cl | false | CCCC(C)(CC)C1CCCC1C | c1ccoc1 | 200.621 | 48.4928 | 1.8956 | 3 | 1 | 22 | 50.44 |
OCCC1=C(Cl)C(=N)N=CN1C=O | N=c1ncn(C=O)c(CCO)c1Cl | false | CCCC1C(CC)CCC(C)C1C | N=c1cc[nH]cn1 | 201.613 | 46.03 | -0.41093 | 5 | 2 | 21 | 78.97 |
NC(C=C)C1=CSC2=C1C(Cl)=CO2 | C=CC(N)c1csc2occ(Cl)c12 | false | CCC(C)C1CCC2CCC(C)C21 | c1cc2ccsc2o1 | 213.689 | 56.2264 | 3.3335 | 3 | 1 | 21 | 39.16 |
CN=C1NC(=S)N(C)C(=N)CC1O | CN=C1NC(=S)N(C)C(=N)CC1O | true | CCC1CC(C)C(C)C(C)CC1C | N=C1CCC(=N)NC(=S)N1 | 200.267 | 55.2062 | -0.43713 | 4 | 3 | 25 | 71.71 |
NC1=C(C2COC2)C(=O)SN1C=C | C=Cn1sc(=O)c(C2COC2)c1N | false | CCC1CC(C)C(C2CCC2)C1C | O=c1s[nH]cc1C1COC1 | 198.247 | 52.9384 | 0.7063 | 5 | 1 | 23 | 57.25 |
C=CC1CCNCC2=CC(C1)=NS2 | C=CC1CCNCc2cc(ns2)C1 | false | CCC1CCCCC2CCC(C1)C2 | c1c2nsc1CNCCCC2 | 194.303 | 55.8287 | 1.9811 | 3 | 1 | 27 | 24.92 |
CNC(=S)NC=CCC(C)CCO | CNC(=S)NC=CCC(C)CCO | true | CCCC(C)CCCCC(C)CC | 202.323 | 59.4172 | 1.0026 | 2 | 3 | 31 | 44.29 | |
OC1=C2SC=C1C1=C2NN=CON1 | Oc1c2csc1-c1[nH]nco[nH]c1-2 | false | CC1C2CCC1C1CCCCCC21 | c1n[nH]c2c([nH]o1)-c1csc-2c1 | 195.203 | 46.8042 | 1.8697 | 4 | 3 | 18 | 77.84 |
NC1CCC23C(CNNS2(=O)=O)C13 | NC1CCC23C(CNNS2(=O)=O)C13 | true | CC1CCC23C(CCCC2(C)C)C13 | O=S1(=O)NNCC2C3CCCC321 | 203.267 | 46.9786 | -1.4701 | 4 | 3 | 26 | 84.22 |
CNNS(=O)(=O)C(C#C)C(=C)C#C | C#CC(=C)C(C#C)S(=O)(=O)NNC | false | CCCC(C)(C)C(CC)C(C)CC | 198.247 | 51.7092 | -0.7686 | 3 | 2 | 23 | 58.2 | |
C=CCC=C1NS(=O)(=O)OC1C=C | C=CCC=C1NS(=O)(=O)OC1C=C | true | CCCCC1CC(C)(C)CC1CC | C=C1COS(=O)(=O)N1 | 201.247 | 50.0225 | 0.8656 | 3 | 1 | 24 | 55.4 |
OC(=O)C=C1CN(C=C)C(=S)NN1 | C=CN1CC(=CC(=O)O)NNC1=S | false | CCC1CC(CC(C)C)CCC1C | C=C1CNC(=S)NN1 | 199.235 | 51.4912 | -0.2069 | 3 | 3 | 22 | 64.6 |
CC(=C)CC1(COC1=O)NC(N)=S | C=C(C)CC1(NC(N)=S)COC1=O | false | CC(C)CC1(CC(C)C)CCC1C | O=C1CCO1 | 200.263 | 53.0421 | 0.0814 | 3 | 2 | 25 | 64.35 |
C=C1CS(=O)(=O)N2CCNCC2=C1 | C=C1C=C2CNCCN2S(=O)(=O)C1 | false | CC1CC2CCCCC2C(C)(C)C1 | C=C1C=C2CNCCN2S(=O)(=O)C1 | 200.263 | 50.5855 | -0.3249 | 3 | 1 | 25 | 49.41 |
OC1=C2C3NC3C(=C)CNC2=CS1 | C=C1CNc2csc(O)c2C2NC12 | false | CC1CCC2CCC(C)C2C2CC12 | C=C1CNc2cscc2C2NC12 | 194.259 | 53.2782 | 1.4483 | 4 | 3 | 23 | 54.2 |
CC1(NC(=S)N(O)C1CCO)C=C | C=CC1(C)NC(=S)N(O)C1CCO | false | CCCC1C(C)C(C)CC1(C)CC | S=C1NCCN1 | 202.279 | 53.452 | 0.2614 | 3 | 3 | 27 | 55.73 |
CN1CC(C=O)=CC2=CSC(C)=C12 | Cc1scc2c1N(C)CC(C=O)=C2 | false | CCC1CC(C)C2C(C)CCC2C1 | C1=Cc2cscc2NC1 | 193.271 | 56.367 | 2.08862 | 3 | 0 | 24 | 20.31 |
CCCC(C(C)O)C1=CNSC1=N | CCCC(c1c[nH]sc1=N)C(C)O | false | CCCC(C(C)C)C1CCCC1C | N=c1cc[nH]s1 | 200.307 | 53.8542 | 1.82017 | 3 | 3 | 29 | 59.87 |
COC1=NC2=C(OCON2)C=C1Cl | COc1nc2c(cc1Cl)OCON2 | false | CCC1CC2CCCCC2CC1C | c1cnc2c(c1)OCON2 | 202.597 | 46.0017 | 1.437 | 5 | 1 | 20 | 52.61 |
ClC1=C2C=C(C#C)C(=C)N2NC1=O | C#Cc1cc2c(Cl)c(=O)[nH]n2c1=C | false | CCC1CC2C(C)C(C)CC2C1C | C=c1ccc2cc(=O)[nH]n12 | 192.605 | 51.7027 | 0.3915 | 2 | 1 | 18 | 37.27 |
NC12CCCC1C2N1SN=CC1=O | NC12CCCC1C2n1sncc1=O | false | CC1CCCC1C1C2CCCC21C | O=c1cnsn1C1C2CCCC21 | 197.263 | 49.6704 | 0.3571 | 5 | 1 | 24 | 60.91 |
CC1NN2C(C)=C(Cl)C=C2C1(C)N | Cc1c(Cl)cc2n1NC(C)C2(C)N | false | CC1CC2C(CC(C)C2(C)C)C1C | c1cc2n(c1)NCC2 | 199.685 | 54.5411 | 1.56942 | 3 | 2 | 27 | 42.98 |
CCC1C2CC(C)(CCN2)S1(=O)=O | CCC1C2CC(C)(CCN2)S1(=O)=O | true | CCC1C2CCCC(C)(C2)C1(C)C | O=S1(=O)CC2CC1CCN2 | 203.307 | 52.4285 | 0.7041 | 3 | 1 | 30 | 46.17 |
CC1CCC=C(C#N)N(N1)C(N)=S | CC1CCC=C(C#N)N(C(N)=S)N1 | false | CCC1CCCC(C)CC1C(C)C | C1=CNNCCC1 | 196.279 | 54.1521 | 0.62638 | 3 | 2 | 25 | 65.08 |
CC1CNC(=S)NC=CC2CCN12 | CC1CNC(=S)NC=CC2CCN12 | true | CC1CCCC2CCC2C(C)CC1 | S=C1NC=CC2CCN2CCN1 | 197.307 | 57.4494 | 0.4406 | 2 | 2 | 28 | 27.3 |
CC1OC1C1=C2C(C)CN2C=C1Cl | CC1Cn2cc(Cl)c(C3OC3C)c21 | false | CC1CC1C1C(C)CC2CC(C)C21 | c1cn2c(c1C1CO1)CC2 | 197.665 | 51.145 | 2.7184 | 2 | 0 | 25 | 17.46 |
CC1CC(CN(CC#N)C(N)=S)C1 | CC1CC(CN(CC#N)C(N)=S)C1 | true | CCCC(CC1CC(C)C1)C(C)C | C1CCC1 | 197.307 | 55.8594 | 1.10168 | 2 | 1 | 28 | 53.05 |
CC1=C2C(=NC3=C2C=NS3)N(O)O1 | Cc1on(O)c2nc3sncc3c1-2 | false | CC1CC(C)C2C1CC1CCCC12 | c1o[nH]c2nc3sncc3c1-2 | 195.203 | 46.2145 | 1.73632 | 6 | 1 | 18 | 64.08 |
CC1C(=C)C2C(O)C2(C=C)S1(=O)=O | C=CC12C(O)C1C(=C)C(C)S2(=O)=O | false | CCC12C(C)C1C(C)C(C)C2(C)C | C=C1CS(=O)(=O)C2CC12 | 200.259 | 49.9466 | 0.275 | 3 | 1 | 25 | 54.37 |
CC(CN)C(C)N(C)C(=S)N(C)O | CC(CN)C(C)N(C)C(=S)N(C)O | true | CCC(C)C(C)C(C)C(C)C(C)C | 205.327 | 57.5909 | 0.5074 | 3 | 2 | 32 | 52.73 | |
C(N=C1CC2=CSN=C2N1)C1CN1 | c1snc2c1CC(=NCC1CN1)N2 | false | C1CC2CC(CCC3CC3)CC2C1 | c1snc2c1CC(=NCC1CN1)N2 | 194.263 | 53.5334 | 0.4814 | 4 | 2 | 23 | 59.22 |
CC12CC=CCC1OC1=NSN=C21 | CC12CC=CCC1Oc1nsnc12 | false | CC12CCCCC1CC1CCCC12 | C1=CCC2c3nsnc3OC2C1 | 194.259 | 50.051 | 1.9068 | 4 | 0 | 23 | 35.01 |
CN1N=NC2=NCCC3=C2C1=CS3 | CN1N=NC2=NCCc3scc1c32 | false | CC1CCC2CCCC3CCC1C23 | c1sc2c3c1NN=NC3=NCC2 | 192.247 | 52.686 | 1.8678 | 5 | 0 | 21 | 40.32 |
NC1CCN2CC(C2)C2=C1C=NS2 | NC1CCN2CC(C2)c2sncc21 | false | CC1CCC2CC(C2)C2CCCC12 | c1nsc2c1CCCN1CC2C1 | 195.291 | 52.8404 | 0.9458 | 4 | 1 | 26 | 42.15 |
CN1C2C=CC(C#N)C2NNC1=S | CN1C(=S)NNC2C(C#N)C=CC21 | false | CCC1CCC2C(C)C(C)CCC12 | S=C1NNC2CC=CC2N1 | 194.263 | 52.4514 | -0.24232 | 3 | 2 | 23 | 51.09 |
O=C1CC(O1)C1C2CS(=O)(=O)C1O2 | O=C1CC(C2C3CS(=O)(=O)C2O3)O1 | false | CC1CC(C2C3CC2C(C)(C)C3)C1 | O=C1CC(C2C3CS(=O)(=O)C2O3)O1 | 204.203 | 40.4348 | -0.9286 | 5 | 0 | 21 | 69.67 |
NC1CN(CS(N)(=O)=O)C1CC=C | C=CCC1C(N)CN1CS(N)(=O)=O | false | CCCC1C(C)CC1CC(C)(C)C | C1CNC1 | 205.283 | 51.2576 | -1.18 | 4 | 2 | 28 | 89.42 |
OCC1=CNS(=O)(=O)CC(C1)C#C | C#CC1CC(CO)=CNS(=O)(=O)C1 | false | CCC1CCC(C)(C)CC(CC)C1 | O=S1(=O)CCCC=CN1 | 201.247 | 49.0313 | -0.5649 | 3 | 2 | 24 | 66.4 |
NN1C=C(Cl)C2=C1C1C=CC3C2N13 | Nn1cc(Cl)c2c1C1C=CC3C2N13 | false | CC1CC(C)C2C1C1CCC3C1C32 | C1=CC2C3c4cc[nH]c4C1N23 | 193.637 | 49.8414 | 1.2051 | 3 | 1 | 21 | 33.96 |
NC(=O)C(O)CC(=C)C1=CSC=N1 | C=C(CC(O)C(N)=O)c1cscn1 | false | CC(C)C(C)CC(C)C1CCCC1 | c1cscn1 | 198.247 | 50.9662 | 0.3926 | 4 | 2 | 23 | 76.21 |
CCC(=C)CN(CC=O)S(C)(=O)=O | C=C(CC)CN(CC=O)S(C)(=O)=O | false | CCCC(CC(C)CC)C(C)(C)C | 205.279 | 51.9118 | 0.4131 | 3 | 0 | 28 | 54.45 | |
NC1=CS(=O)(=O)C2CN(CCO2)C1 | NC1=CS(=O)(=O)C2CN(CCO2)C1 | true | CC1CC2CCCC(C2)C(C)(C)C1 | O=S1(=O)C=CCN2CCOC1C2 | 204.251 | 47.3702 | -1.1268 | 5 | 1 | 25 | 72.63 |
CC12NCC1S(=O)(=O)C(=CN)C=C2 | CC12C=CC(=CN)S(=O)(=O)C1CN2 | false | CCC1CCC2(C)CCC2C1(C)C | C=C1C=CC2NCC2S1(=O)=O | 200.263 | 50.5259 | -0.4984 | 4 | 2 | 25 | 72.19 |
CNC12CC1N(CC2(C)C)C(N)=S | CNC12CC1N(C(N)=S)CC2(C)C | false | CCC12CC1C(C(C)C)CC2(C)C | C1CC2CC2N1 | 199.323 | 57.4681 | 0.3023 | 2 | 2 | 30 | 41.29 |
CC(O)CCC1N(CC1=O)C(N)=S | CC(O)CCC1C(=O)CN1C(N)=S | false | CC(C)CCC1C(C)CC1C(C)C | O=C1CNC1 | 202.279 | 53.2012 | -0.3557 | 3 | 2 | 27 | 66.56 |
CN1CC(C1)OCC1=COC=C1Cl | CN1CC(OCc2cocc2Cl)C1 | false | CC1CC(CCC2CCCC2C)C1 | c1cc(COC2CNC2)co1 | 201.653 | 49.792 | 1.7636 | 3 | 0 | 25 | 25.61 |
CC1C2C3COC1S(=O)(=O)C23C=O | CC1C2C3COC1S(=O)(=O)C32C=O | false | CCC12C3CCC(C(C)C31)C2(C)C | O=S1(=O)C2CC3C(CO2)C31 | 202.231 | 43.5988 | -0.4091 | 4 | 0 | 23 | 60.44 |
CNC(CO)CC(C=C)S(N)(=O)=O | C=CC(CC(CO)NC)S(N)(=O)=O | false | CCC(CC)CC(CC)C(C)(C)C | 208.283 | 51.6427 | -1.2001 | 4 | 3 | 29 | 92.42 | |
COC(C)=CC(N)C1=NSC(=O)N1 | COC(C)=CC(N)c1nsc(=O)[nH]1 | false | CCC(C)CC(C)C1CCC(C)C1 | O=c1[nH]cns1 | 201.251 | 50.4291 | 0.3814 | 5 | 2 | 24 | 81 |
CC(=O)C1=CC2=NSC(=NO)N2C1 | CC(=O)C1=Cc2nsc(=NO)n2C1 | false | CCC1CCC2CC(C(C)C)CC12 | N=c1snc2n1CC=C2 | 197.219 | 46.1115 | 0.2205 | 6 | 1 | 20 | 67.48 |
OC1C2CN=C3SN=CN3C1C2=O | O=C1C2CN=C3SN=CN3C1C2O | false | CC1C2CCC3CCCC3C1C2C | O=C1C2CN=C3SN=CN3C1C2 | 197.219 | 48.5158 | -0.7235 | 6 | 1 | 20 | 65.26 |
C1OC2(COC=CC2)C2=C1N=CS2 | C1=COCC2(C1)OCc1ncsc12 | false | C1CCC2(CC1)CCC1CCCC12 | C1=COCC2(C1)OCc1ncsc12 | 195.243 | 48.29 | 1.8026 | 4 | 0 | 22 | 31.35 |
CC(O)C(CCO)N(N=C)C(N)=S | C=NN(C(N)=S)C(CCO)C(C)O | false | CCCC(C(C)C)C(CC)C(C)C | 205.283 | 55.345 | -0.7206 | 4 | 3 | 28 | 82.08 | |
CCC1=CN(C=C1Cl)C1=NON=N1 | CCc1cn(-c2nnon2)cc1Cl | false | CCC1CC(C2CCCC2)CC1C | c1ccn(-c2nnon2)c1 | 198.613 | 45.808 | 1.4711 | 5 | 0 | 20 | 56.74 |
CNCC1=CC(CO1)C1=NSN=C1 | CNCC1=CC(c2cnsn2)CO1 | false | CCCC1CCC(C2CCCC2)C1 | C1=CC(c2cnsn2)CO1 | 197.263 | 50.6117 | 0.7552 | 5 | 1 | 24 | 47.04 |
CCC1=CCC(=O)C(C1)S(C)(=O)=O | CCC1=CCC(=O)C(S(C)(=O)=O)C1 | false | CCC1CCC(C)C(C(C)(C)C)C1 | O=C1CC=CCC1 | 202.275 | 51.2468 | 1.0989 | 3 | 0 | 27 | 51.21 |
CCC1C(C=NN)C(=N)NS1(=O)=O | CCC1C(C=NN)C(=N)NS1(=O)=O | true | CCCC1C(C)CC(C)(C)C1CC | N=C1CCS(=O)(=O)N1 | 204.255 | 50.0306 | -0.76403 | 5 | 3 | 25 | 108.4 |
OC1C2CNC(=S)N2N2CC12C=O | O=CC12CN1N1C(=S)NCC1C2O | false | CCC12CC1C1C(C)CCC1C2C | S=C1NCC2CC3CN3N12 | 199.235 | 47.7355 | -1.9121 | 4 | 2 | 22 | 55.58 |
CCC(C#C)C(N)(CO)S(N)(=O)=O | C#CC(CC)C(N)(CO)S(N)(=O)=O | false | CCC(CC)C(C)(CC)C(C)(C)C | 206.267 | 49.7254 | -1.4184 | 4 | 3 | 27 | 106.41 | |
CC1(O)COC2=CSN=C2C2NC12 | CC1(O)COc2csnc2C2NC21 | false | CC1(C)CCC2CCCC2C2CC21 | c1snc2c1OCCC1NC21 | 198.247 | 47.8975 | 0.2994 | 5 | 2 | 23 | 64.29 |
CC(O)C1CC2NN(CC12)C(N)=S | CC(O)C1CC2NN(C(N)=S)CC21 | false | CC(C)C1CC2CC(C(C)C)C2C1 | C1CC2NNCC12 | 201.295 | 53.6929 | -0.5643 | 3 | 3 | 28 | 61.52 |
CC1C2C(COC3=C2C=NS3)N1C | CC1C2c3cnsc3OCC2N1C | false | CC1C(C)C2C3CCCC3CCC12 | c1nsc2c1C1CNC1CO2 | 196.275 | 51.363 | 1.3216 | 4 | 0 | 25 | 25.36 |
CC1=C(CO)NC2=C1N=C(S2)C#N | Cc1c(CO)[nH]c2sc(C#N)nc12 | false | CCC1CC2CC(CC)C(C)C2C1 | c1cc2ncsc2[nH]1 | 193.231 | 49.3455 | 1.2968 | 4 | 2 | 20 | 72.7 |
C=CC=CCS(=O)(=O)C#CC1CN1 | C=CC=CCS(=O)(=O)C#CC1CN1 | true | CCCCCC(C)(C)CCC1CC1 | C1CN1 | 197.259 | 52.6905 | 0.0761 | 3 | 1 | 24 | 56.08 |
OCC1=C(OCC1=C)C1=CC=NS1 | C=C1COC(c2ccns2)=C1CO | false | CCC1C(C)CCC1C1CCCC1 | C=C1C=C(c2ccns2)OC1 | 195.243 | 51.2118 | 1.4329 | 4 | 1 | 22 | 42.35 |
NC(=S)NCC1C2OC1C(=C)C2O | C=C1C(O)C2OC1C2CNC(N)=S | false | CC(C)CCC1C2CC1C(C)C2C | C=C1CC2CC1O2 | 200.263 | 52.0859 | -0.8661 | 3 | 3 | 25 | 67.51 |
CC#CCC(C(C)O)C1=CSC=N1 | CC#CCC(c1cscn1)C(C)O | false | CCCCC(C(C)C)C1CCCC1 | c1cscn1 | 195.287 | 54.6028 | 2.0209 | 3 | 1 | 26 | 33.12 |
CC#CC1=C(N)NC(S1)=NC(N)=O | CC#Cc1sc(=NC(N)=O)[nH]c1N | false | CCCC1CC(CC(C)C)CC1C | N=c1[nH]ccs1 | 196.235 | 50.7805 | 0.0092 | 3 | 3 | 21 | 97.26 |
CCC1=C(SC=C1N)C(OC)C=C | C=CC(OC)c1scc(N)c1CC | false | CCC(CC)C1CCC(C)C1CC | c1ccsc1 | 197.303 | 58.0564 | 2.7662 | 3 | 1 | 28 | 35.25 |
CCC1=NOCC2=C(SN=N2)N1C | CCC1=NOCc2nnsc2N1C | false | CCC1CCCC2CCCC2C1C | C1=NOCc2nnsc2N1 | 198.251 | 50.827 | 1.228 | 6 | 0 | 23 | 50.61 |
CCC1CC(=O)N2SC(O)=CC2=N1 | CCC1CC(=O)N2SC(O)=CC2=N1 | true | CCC1CC(C)C2CC(C)CC2C1 | O=C1CCN=C2C=CSN12 | 198.247 | 51.2798 | 1.457 | 4 | 1 | 23 | 52.9 |
COC1=C(OC(N)=C1Cl)C(=C)CN | C=C(CN)c1oc(N)c(Cl)c1OC | false | CCC(C)C1CC(C)C(C)C1CC | c1ccoc1 | 202.641 | 52.7708 | 1.4957 | 4 | 2 | 24 | 74.41 |
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