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(CC(N)C2(CN2)C1)NC(N)=S | CC1(NC(N)=S)CC(N)C2(CN2)C1 | false | CC(C)CC1(C)CC(C)C2(CC2)C1 | C1CCC2(C1)CN2 | 200.311 | 56.2692 | -0.9586 | 3 | 4 | 29 | 86.01 |
NC1=CN2C(=C1Cl)C(Cl)=CC=C2O | Nc1cn2c(O)ccc(Cl)c2c1Cl | false | CC1CC2C(C)CCC(C)C2C1C | c1ccn2cccc2c1 | 217.055 | 53.4942 | 2.5339 | 3 | 2 | 19 | 50.66 |
CC=CCOCC1OS(=O)(=O)C=C1 | CC=CCOCC1C=CS(=O)(=O)O1 | false | CCCCCCC1CCC(C)(C)C1 | O=S1(=O)C=CCO1 | 204.247 | 48.5658 | 0.8214 | 4 | 0 | 25 | 52.6 |
CC1=C(CC=NOC=O)C(N)=NS1 | Cc1snc(N)c1CC=NOC=O | false | CCCCCCC1C(C)CCC1C | c1cnsc1 | 199.235 | 50.6084 | 0.73502 | 6 | 1 | 22 | 77.57 |
C=CC12CS(=O)(=O)C(NCC1)C2=C | C=CC12CCNC(C1=C)S(=O)(=O)C2 | false | CCC12CCCC(C1C)C(C)(C)C2 | C=C1C2CCNC1S(=O)(=O)C2 | 199.275 | 51.9645 | 0.4628 | 3 | 1 | 26 | 46.17 |
CC(O)CN(C)C(=S)N(C=O)N=C | C=NN(C=O)C(=S)N(C)CC(C)O | false | CCC(CC)C(C)C(C)CC(C)C | 203.267 | 54.3608 | -0.3421 | 4 | 1 | 26 | 56.14 | |
COC(=C)C1COS(=O)(=O)C11CO1 | C=C(OC)C1COS(=O)(=O)C12CO2 | false | CCC(C)C1CCC(C)(C)C12CC2 | O=S1(=O)OCCC12CO2 | 206.219 | 43.1938 | -0.1508 | 5 | 0 | 23 | 65.13 |
CS(=O)(=O)N1CC2C(N)C2NC1=N | CS(=O)(=O)N1CC2C(N)C2NC1=N | true | CC1CC2C(C)C2CC1C(C)(C)C | N=C1NCC2CC2N1 | 204.255 | 47.6656 | -1.88833 | 4 | 3 | 25 | 99.28 |
NN1C(C=C)C2CC(CS1(=O)=O)N2 | C=CC1C2CC(CS(=O)(=O)N1N)N2 | false | CCC1C2CC(C2)CC(C)(C)C1C | O=S1(=O)CC2CC(CN1)N2 | 203.267 | 49.1269 | -1.2094 | 4 | 2 | 26 | 75.43 |
O=C(C1=NSC=C1)C12COCC1N2 | O=C(c1ccsn1)C12COCC1N2 | false | CC(C1CCCC1)C12CCCC1C2 | O=C(c1ccsn1)C12COCC1N2 | 196.231 | 46.9182 | 0.0666 | 5 | 1 | 21 | 61.13 |
NC1C2C(O)C2C2=C1SN(O)C2=O | NC1c2sn(O)c(=O)c2C2C(O)C12 | false | CC1CC2C(C)C3C(C)C3C2C1C | O=c1[nH]sc2c1C1CC1C2 | 200.219 | 44.9297 | -0.7652 | 6 | 3 | 21 | 88.48 |
CCCOC=CC1=NN(O)C(=O)S1 | CCCOC=Cc1nn(O)c(=O)s1 | false | CCCCCCC1CC(C)C(C)C1 | O=c1[nH]ncs1 | 202.235 | 48.8355 | 0.9394 | 6 | 1 | 23 | 64.35 |
O=S1(=O)CC(C=CO1)=C1CCCO1 | O=S1(=O)CC(=C2CCCO2)C=CO1 | false | CC1(C)CCCC(C2CCCC2)C1 | O=S1(=O)CC(=C2CCCO2)C=CO1 | 202.231 | 46.2238 | 0.9246 | 4 | 0 | 23 | 52.6 |
CC(C)C1=CC(C)C2CS(=O)(=O)N12 | CC(C)C1=CC(C)C2CS(=O)(=O)N12 | true | CC(C)C1CC(C)C2CC(C)(C)C12 | O=S1(=O)CC2CC=CN21 | 201.291 | 51.4988 | 1.19 | 2 | 0 | 28 | 37.38 |
O=CN1OCC2CC3=C(C=NS3)C12 | O=CN1OCC2Cc3sncc3C21 | false | CCC1CCC2CC3CCCC3C12 | c1nsc2c1C1NOCC1C2 | 196.231 | 45.904 | 0.7601 | 4 | 0 | 21 | 42.43 |
NC12CC(=CNC1C2O)S(N)(=O)=O | NC12CC(S(N)(=O)=O)=CNC1C2O | false | CC1C2CCC(C(C)(C)C)CC12C | C1=CNC2CC2C1 | 205.239 | 45.6561 | -2.4498 | 5 | 4 | 24 | 118.44 |
CC(C=C)C=CC(=NO)S(O)(=O)=O | C=CC(C)C=CC(=NO)S(=O)(=O)O | false | CCC(C)CCC(CC)C(C)(C)C | 205.235 | 49.2711 | 1.0402 | 4 | 2 | 24 | 86.96 | |
O=S1(=O)OCC=C2C=CCC=CC12 | O=S1(=O)OCC=C2C=CCC=CC21 | false | CC1(C)CCCC2CCCCCC21 | O=S1(=O)OCC=C2C=CCC=CC21 | 198.243 | 49.6398 | 1.1575 | 3 | 0 | 23 | 43.37 |
CC1N(C)CCNCC2=NSC1=C2 | CC1c2cc(ns2)CNCCN1C | false | CC1CCCCC2CCC(C2)C1C | c1c2nsc1CNCCNC2 | 197.307 | 54.8657 | 1.2391 | 4 | 1 | 28 | 28.16 |
CC1OC(=O)OC1S(=O)(=O)C1CC1 | CC1OC(=O)OC1S(=O)(=O)C1CC1 | true | CC1CC(C)C(C(C)(C)C2CC2)C1 | O=C1OCC(S(=O)(=O)C2CC2)O1 | 206.219 | 42.7578 | 0.445 | 5 | 0 | 23 | 69.67 |
CC1=CS(=O)(=O)C=CN2CC2CN1 | CC1=CS(=O)(=O)C=CN2CC2CN1 | true | CC1CCC2CC2CCC(C)(C)C1 | O=S1(=O)C=CNCC2CN2C=C1 | 200.263 | 50.3135 | 0.0211 | 4 | 1 | 25 | 49.18 |
OC12CNC1C1CC2S(=O)(=O)NO1 | O=S1(=O)NOC2CC1C1(O)CNC21 | false | CC1(C)CCC2CC1C1(C)CCC21 | O=S1(=O)NOC2CC1C1CNC21 | 206.223 | 42.074 | -2.3052 | 5 | 3 | 23 | 87.66 |
O=C1NC=CC1(C#N)C1=CC=NS1 | N#CC1(c2ccns2)C=CNC1=O | false | CCC1(C2CCCC2)CCCC1C | O=C1NC=CC1c1ccns1 | 191.215 | 46.6877 | 0.54798 | 4 | 1 | 18 | 65.78 |
CC1=C2NN=CC22CCC2S1(=O)=O | CC1=C2NN=CC23CCC3S1(=O)=O | false | CC1C2CCCC23CCC3C1(C)C | O=S1(=O)C=C2NN=CC23CCC31 | 198.247 | 48.7025 | 0.3841 | 4 | 1 | 23 | 58.53 |
CC12CC(C)(C1)N(C1CC21)C(N)=S | CC12CC(C)(C1)N(C(N)=S)C1CC12 | false | CC(C)C1C2CC2C2(C)CC1(C)C2 | C1C2CC1C1CC1N2 | 196.319 | 56.2654 | 1.4929 | 1 | 1 | 29 | 29.26 |
CCC12OC3COC1S(=O)(=O)C2O3 | CCC12OC3COC1S(=O)(=O)C2O3 | true | CCC12CC3CCC1C(C)(C)C2C3 | O=S1(=O)C2OCC3OC2C1O3 | 206.219 | 41.4278 | -0.3811 | 5 | 0 | 23 | 61.83 |
OC1CC2(C=O)C(NS2(=O)=O)C=C1 | O=CC12CC(O)C=CC1NS2(=O)=O | false | CCC12CC(C)CCC1CC2(C)C | O=S1(=O)NC2C=CCCC21 | 203.219 | 44.4023 | -1.4535 | 4 | 2 | 22 | 83.47 |
CN=C(NNCS(=O)(=O)CO)C#C | C#CC(=NC)NNCS(=O)(=O)CO | false | CCC(CC)CCCC(C)(C)CC | 205.239 | 49.336 | -1.9358 | 5 | 3 | 24 | 90.79 | |
CC1C2NC1C(=C)C2C1=NSN=N1 | C=C1C2NC(C1c1nnsn1)C2C | false | CC1C2CC1C(C1CCCC1)C2C | C=C1C2CC(N2)C1c1nnsn1 | 194.263 | 49.4607 | 0.563 | 5 | 1 | 23 | 50.7 |
C=CS(=O)(=O)N1NC(=O)N=CC1=C | C=CS(=O)(=O)N1NC(=O)N=CC1=C | true | CCC(C)(C)C1CC(C)CCC1C | C=C1C=NC(=O)NN1 | 201.207 | 47.1195 | -0.0156 | 3 | 1 | 20 | 78.84 |
C=CC1C2CC(N2)C11CCS1(=O)=O | C=CC1C2CC(N2)C12CCS2(=O)=O | false | CCC1C2CC(C2)C12CCC2(C)C | O=S1(=O)CCC12CC1CC2N1 | 199.275 | 50.1505 | 0.09 | 3 | 1 | 26 | 46.17 |
CNC(C)C1=C2C(C)C=CC2=CS1 | CNC(C)c1scc2c1C(C)C=C2 | false | CCC(C)C1CCC2CCC(C)C21 | C1=Cc2cscc2C1 | 193.315 | 59.2427 | 3.1588 | 2 | 1 | 28 | 12.03 |
CC(C1CO1)C(=O)S(=O)(=O)OC=C | C=COS(=O)(=O)C(=O)C(C)C1CO1 | false | CCCC(C)(C)C(C)C(C)C1CC1 | C1CO1 | 206.219 | 44.1128 | 0.0378 | 5 | 0 | 23 | 72.97 |
COC1C(C)C(CNN=C)S1(=O)=O | C=NNCC1C(C)C(OC)S1(=O)=O | false | CCCCC1C(C)C(CC)C1(C)C | O=S1(=O)CCC1 | 206.267 | 50.2205 | -0.4028 | 5 | 1 | 27 | 67.76 |
C1CC2C(OCC2=C1)C1=NN=CS1 | C1=C2COC(c3nncs3)C2CC1 | false | C1CCC(C2CCC3CCCC32)C1 | C1=C2COC(c3nncs3)C2CC1 | 194.259 | 49.409 | 1.9458 | 4 | 0 | 23 | 35.01 |
NC(=S)N1C=COC1=C(C=O)C#C | C#CC(C=O)=C1OC=CN1C(N)=S | false | CCC(CC)C1CCCC1C(C)C | C=C1NC=CO1 | 194.215 | 50.7724 | 0.0771 | 3 | 1 | 19 | 55.56 |
C=CC(NC=O)S(=O)(=O)C1CCC1 | C=CC(NC=O)S(=O)(=O)C1CCC1 | true | CCCC(CC)C(C)(C)C1CCC1 | C1CCC1 | 203.263 | 49.7435 | 0.2118 | 3 | 1 | 26 | 63.24 |
CC1NC2C(=C)C=NOC1S2(=O)=O | C=C1C=NOC2C(C)NC1S2(=O)=O | false | CC1CC2C(C)CCCC1C2(C)C | C=C1C=NOC2CNC1S2(=O)=O | 202.235 | 47.8105 | -0.3827 | 5 | 1 | 23 | 67.76 |
C=C1OCOCCS(=O)(=O)C2OC12 | C=C1OCOCCS(=O)(=O)C2OC12 | true | CC1CCCCCC(C)(C)C2CC12 | C=C1OCOCCS(=O)(=O)C2OC12 | 206.219 | 43.4918 | -0.3559 | 5 | 0 | 23 | 65.13 |
CC1CC=CC(=NN1)C1=CC=NS1 | CC1CC=CC(c2ccns2)=NN1 | false | CC1CCCC(C2CCCC2)CC1 | C1=CC(c2ccns2)=NNCC1 | 193.275 | 55.0057 | 1.7852 | 4 | 1 | 24 | 37.28 |
CCOC1COC2=C1C(NC)=NS2 | CCOC1COc2snc(NC)c21 | false | CCCC1CCC2CCC(CC)C12 | c1nsc2c1CCO2 | 200.263 | 51.5227 | 1.6548 | 5 | 1 | 25 | 43.38 |
C1CC2(C1)ON=C(O2)C1=CC=NS1 | c1cc(C2=NOC3(CCC3)O2)sn1 | false | C1CCC(C2CCC3(CCC3)C2)C1 | c1cc(C2=NOC3(CCC3)O2)sn1 | 196.231 | 47.403 | 1.7317 | 5 | 0 | 21 | 43.71 |
NN=C1SC=C(CC2NC2C#C)S1 | C#CC1NC1Cc1csc(=NN)s1 | false | CCC1CCC(CC2CC2CC)C1 | N=c1scc(CC2CN2)s1 | 211.315 | 55.1951 | 0.1001 | 5 | 2 | 22 | 60.32 |
CN1NCC2C(O)C2(C)NNC1=S | CN1NCC2C(O)C2(C)NNC1=S | true | CC1CCC2C(C)C2(C)CCC1C | S=C1NNCC2CC2NN1 | 202.283 | 52.5369 | -1.4351 | 4 | 4 | 27 | 59.56 |
CC1=C2C3C=NN=CCN3C2=CS1 | Cc1scc2c1C1C=NN=CCN21 | false | CC1CCC2C3CCCCCC3C12 | C1=NN=CC2c3cscc3N2C1 | 191.259 | 56.127 | 1.98782 | 4 | 0 | 22 | 27.96 |
CCC1=NC2=C(N1)C(OC=C)=CS2 | C=COc1csc2nc(CC)[nH]c12 | false | CCCC1CCC2CC(CC)CC12 | c1nc2sccc2[nH]1 | 194.259 | 54.1737 | 2.7091 | 3 | 1 | 23 | 37.91 |
COC1CN(O)S(=O)(=O)NC2CC12 | COC1CN(O)S(=O)(=O)NC2CC21 | false | CCC1CC(C)C(C)(C)CC2CC12 | O=S1(=O)NCCC2CC2N1 | 208.239 | 43.24 | -1.0709 | 4 | 2 | 25 | 78.87 |
NC1C2OCC=CC2=NNS1(=O)=O | NC1C2OCC=CC2=NNS1(=O)=O | true | CC1C2CCCCC2CCC1(C)C | O=S1(=O)CC2OCC=CC2=NN1 | 203.223 | 46.3459 | -1.4848 | 5 | 2 | 22 | 93.78 |
ClC1=CC=CC(C#C)=C1NNC=O | C#Cc1cccc(Cl)c1NNC=O | false | CCCCC1C(C)CCCC1CC | c1ccccc1 | 194.621 | 52.2094 | 1.3942 | 2 | 2 | 20 | 41.13 |
CNC1(C)CCC2=C(C1)C(Cl)=CS2 | CNC1(C)CCc2scc(Cl)c2C1 | false | CCC1(C)CCC2CCC(C)C2C1 | c1cc2c(s1)CCCC2 | 215.749 | 58.8187 | 2.8683 | 2 | 1 | 27 | 12.03 |
NC1C(C#C)C2(CC2)C2=CSN=C12 | C#CC1C(N)c2nscc2C12CC2 | false | CCC1C(C)C2CCCC2C12CC2 | c1snc2c1C1(CC2)CC1 | 190.271 | 52.2774 | 1.4375 | 3 | 1 | 23 | 38.91 |
ON1CC2COC(CS1(=O)=O)C=C2 | O=S1(=O)CC2C=CC(CO2)CN1O | false | CC1CC2CCC(CC2)CC1(C)C | O=S1(=O)CC2C=CC(CN1)CO2 | 205.235 | 44.6493 | -0.4078 | 4 | 1 | 24 | 66.84 |
CC=C(C1=CC=CC1)S(=O)(=O)CO | CC=C(C1=CC=CC1)S(=O)(=O)CO | true | CCC(C1CCCC1)C(C)(C)CC | C1=CCC=C1 | 200.259 | 51.6026 | 1.1411 | 3 | 1 | 25 | 54.37 |
OCCC=CC1=C(SC(=O)N1)C=C | C=Cc1sc(=O)[nH]c1C=CCCO | false | CCCCCC1CC(C)CC1CC | O=c1[nH]ccs1 | 197.259 | 55.7675 | 1.475 | 3 | 2 | 24 | 53.09 |
CC=CN(C=O)C(=S)NCCC=C | C=CCCNC(=S)N(C=O)C=CC | false | CCCCCC(C)C(CC)CCC | 198.291 | 58.1317 | 1.429 | 2 | 1 | 27 | 32.34 | |
NN1N=CC2=C1OC1=C(C2)N=CS1 | Nn1ncc2c1Oc1scnc1C2 | false | CC1CCC2CC3CCCC3CC12 | c1nc2c(s1)Oc1[nH]ncc1C2 | 194.219 | 47.3714 | 0.7499 | 6 | 1 | 19 | 65.96 |
CC1C2CS(=O)(=O)N2C(C)(C)C1C | CC1C2CS(=O)(=O)N2C(C)(C)C1C | true | CC1C2CC(C)(C)C2C(C)(C)C1C | O=S1(=O)CC2CCCN21 | 203.307 | 51.8208 | 1.0648 | 2 | 0 | 30 | 37.38 |
O=C1N2C3CC(C3)N=C2OS1(=O)=O | O=C1N2C(=NC3CC2C3)OS1(=O)=O | false | CC1C2C3CC(C3)CC2CC1(C)C | O=C1N2C(=NC3CC2C3)OS1(=O)=O | 202.191 | 41.4848 | -0.331 | 5 | 0 | 19 | 76.04 |
CC1=NSN=C1C1NCCC2NC12 | Cc1nsnc1C1NCCC2NC21 | false | CC1CCCC1C1CCCC2CC21 | c1nsnc1C1NCCC2NC21 | 196.279 | 50.7184 | 0.22132 | 5 | 2 | 25 | 59.75 |
CNCC1=NC2=C(OC=C2Cl)N1C | CNCc1nc2c(Cl)coc2n1C | false | CCCC1CC2C(C)CCC2C1C | c1nc2ccoc2[nH]1 | 199.641 | 50.7537 | 1.5391 | 4 | 1 | 23 | 42.99 |
CC1CC(CO)(NS(C)(=O)=O)C=C1 | CC1C=CC(CO)(NS(C)(=O)=O)C1 | false | CCC1(CC(C)(C)C)CCC(C)C1 | C1=CCCC1 | 205.279 | 50.7173 | -0.1373 | 3 | 2 | 28 | 66.4 |
NS(=O)(=O)C(C#N)C1NC1C1CC1 | N#CC(C1NC1C1CC1)S(N)(=O)=O | false | CCC(C1CC1C1CC1)C(C)(C)C | C1CC1C1CN1 | 201.251 | 45.9439 | -1.08252 | 4 | 2 | 24 | 105.89 |
CN=C1C(C=O)C2=NSC=C2N1O | CN=C1C(C=O)c2nscc2N1O | false | CCC1C(C)C2CCCC2C1CC | N=C1Cc2nscc2N1 | 197.219 | 48.5435 | 0.6631 | 5 | 1 | 20 | 65.79 |
OC1C2CCC3NC(=S)NC3C1O2 | OC1C2CCC3NC(=S)NC3C1O2 | true | CC1CC2CCC3CC(C3C)C2C1 | S=C1NC2CCC3CC(O3)C2N1 | 200.263 | 50.3472 | -0.8766 | 3 | 3 | 25 | 53.52 |
C1C=CC=CC2C1C2C1=CSC=N1 | C1=CCC2C(C=C1)C2c1cscn1 | false | C1CCC2C(CC1)C2C1CCCC1 | C1=CCC2C(C=C1)C2c1cscn1 | 189.283 | 54.732 | 2.9888 | 2 | 0 | 24 | 12.89 |
NC1=CN2C=C(CON=C2S1)C=C | C=CC1=CN2C=C(N)SC2=NOC1 | false | CCC1CCCC2CC(C)CC2C1 | C1=CN2C=CSC2=NOC1 | 195.247 | 53.3674 | 1.1639 | 5 | 1 | 22 | 50.85 |
NC1CC2CC1(CC1=CSC=N1)N2 | NC1CC2CC1(Cc1cscn1)N2 | false | CC1CC2CC1(CC1CCCC1)C2 | c1nc(CC23CCC(C2)N3)cs1 | 195.291 | 52.6821 | 0.5173 | 4 | 2 | 26 | 50.94 |
O=C1CCNC(=S)NC11C=CC=C1 | O=C1CCNC(=S)NC12C=CC=C2 | false | CC1CCCC(C)C2(CCCC2)C1 | O=C1CCNC(=S)NC12C=CC=C2 | 194.259 | 54.3714 | 0.2881 | 2 | 2 | 23 | 41.13 |
CC=C(C#C)C12CC1NC(=S)N2N | C#CC(=CC)C12CC1NC(=S)N2N | false | CCC(CC)C12CC1CC(C)C2C | S=C1NC2CC2N1 | 193.275 | 55.4861 | 0.1408 | 2 | 2 | 24 | 41.29 |
CCNCC1=C(C=CC)C=C(C)S1 | CC=Cc1cc(C)sc1CNCC | false | CCCCC1CC(C)CC1CCC | c1ccsc1 | 195.331 | 61.1447 | 3.19912 | 2 | 1 | 30 | 12.03 |
ON=CCC=COC1=C(O)SN=C1 | ON=CCC=COc1cnsc1O | false | CCCCCCCC1CCCC1C | c1cnsc1 | 200.219 | 48.4423 | 1.5913 | 6 | 2 | 21 | 74.94 |
CC(=C)C1N=C2NOCC2S1(=O)=O | C=C(C)C1N=C2NOCC2S1(=O)=O | false | CC(C)C1CC2CCCC2C1(C)C | O=S1(=O)CN=C2NOCC21 | 202.235 | 47.8325 | -0.3811 | 5 | 1 | 23 | 67.76 |
CC(C1CO1)S(=O)(=O)CNN=CN | CC(C1CO1)S(=O)(=O)CNN=CN | true | CCCCCC(C)(C)C(C)C1CC1 | C1CO1 | 207.255 | 48.8039 | -1.3624 | 5 | 2 | 26 | 97.08 |
O=C1OC2C3CCC3C1NS2(=O)=O | O=C1OC2C3CCC3C1NS2(=O)=O | true | CC1CC2C3CCC3C1CC2(C)C | O=C1OC2C3CCC3C1NS2(=O)=O | 203.219 | 41.9375 | -0.8029 | 4 | 1 | 22 | 72.47 |
COC(C=O)C1=C(Cl)C(=CO1)C#C | C#Cc1coc(C(C=O)OC)c1Cl | false | CCC1CCC(C(CC)CC)C1C | c1ccoc1 | 198.605 | 47.467 | 1.8007 | 3 | 0 | 20 | 39.44 |
OC1C2CC(=C)C1NC1=C2C=CS1 | C=C1CC2c3ccsc3NC1C2O | false | CC1CC2C(C)C1CC1CCCC12 | C=C1CC2CC1Nc1sccc12 | 193.271 | 54.2345 | 1.9466 | 3 | 2 | 24 | 32.26 |
CNCC1=NC=C(O)C(Cl)=CC1=O | CNCc1ncc(O)c(Cl)cc1=O | false | CCCC1CCC(C)C(C)CC1C | O=c1ccccnc1 | 200.625 | 49.9455 | 0.5202 | 4 | 2 | 22 | 62.22 |
O=CC1CC1NC(=S)NOC1CC1 | O=CC1CC1NC(=S)NOC1CC1 | true | CCC1CC1CC(C)CCC1CC1 | S=C(NOC1CC1)NC1CC1 | 200.263 | 50.9354 | 0.1319 | 3 | 2 | 25 | 50.36 |
O=S1(=O)CCCN2N=CCOC2=N1 | O=S1(=O)CCCN2N=CCOC2=N1 | true | CC1(C)CCCC2CCCCC2C1 | O=S1(=O)CCCN2N=CCOC2=N1 | 203.223 | 46.9888 | -0.6061 | 5 | 0 | 22 | 71.33 |
COC1=NC(=NC(C)C#N)N(C)S1 | COc1nc(=NC(C)C#N)n(C)s1 | false | CCC(C)CC1CC(CC)CC1C | N=c1ncs[nH]1 | 198.251 | 48.275 | 0.30298 | 6 | 0 | 23 | 63.2 |
CC1=NCC2=NSC=C2N1N1CC1 | CC1=NCc2nscc2N1N1CC1 | false | CC1CCC2CCCC2C1C1CC1 | C1=NCc2nscc2N1N1CC1 | 194.263 | 52.979 | 1.1121 | 5 | 0 | 23 | 31.5 |
CC1=C(N)C(=CS1)C1=CCNC1=N | Cc1scc(C2=CCNC2=N)c1N | false | CC1CCC(C2CCCC2C)C1C | N=C1NCC=C1c1ccsc1 | 193.275 | 57.1748 | 1.60259 | 3 | 3 | 24 | 61.9 |
CC1=C(N2C=NSC2=N)C(=C)OC1 | C=C1OCC(C)=C1n1cnsc1=N | false | CC1CCCC1C1C(C)CCC1C | C=C1OCC=C1n1cnsc1=N | 195.247 | 49.9407 | 1.19897 | 5 | 1 | 22 | 50.9 |
CN1SC2=NOC3C(CN)C3C2=C1 | CN1C=C2C(=NOC3C(CN)C23)S1 | false | CCC1C2CCC3CC(C)CC3C12 | C1=C2C(=NOC3CC23)SN1 | 197.263 | 51.7794 | 0.3809 | 5 | 1 | 24 | 50.85 |
CNC(C(CO)C=O)C1=CN=NS1 | CNC(c1cnns1)C(C=O)CO | false | CCC(CC)C(CC)C1CCCC1 | c1csnn1 | 201.251 | 48.3495 | -0.394 | 6 | 2 | 24 | 75.11 |
C=CC1CC(=COCS1(=O)=O)C#N | C=CC1CC(C#N)=COCS1(=O)=O | false | CCC1CCCC(C)(C)C(CC)C1 | O=S1(=O)CCC=COC1 | 199.231 | 47.1698 | 0.74108 | 4 | 0 | 22 | 67.16 |
CC1C2C(NS2(=O)=O)C2NCC=C12 | CC1C2=CCNC2C2NS(=O)(=O)C12 | false | CC1C2CCCC2C2CC(C)(C)C12 | O=S1(=O)NC2C3NCC=C3CC21 | 200.263 | 48.6692 | -0.7955 | 3 | 2 | 25 | 58.2 |
OCS(=O)(=O)C(O)C=C1CC=CC1 | O=S(=O)(CO)C(O)C=C1CC=CC1 | false | CCC(C)(C)C(C)CC1CCCC1 | C=C1CC=CC1 | 204.247 | 48.4694 | -0.0542 | 4 | 2 | 25 | 74.6 |
COC1=CC=CN(CCN)C(=S)N1 | COC1=CC=CN(CCN)C(=S)N1 | true | CCCC1CCCC(CC)CC1C | S=C1NC=CC=CN1 | 199.279 | 55.7261 | 0.1367 | 3 | 2 | 26 | 50.52 |
C=CC1CN1C1=C(SC(=N)N1)C=O | C=CC1CN1c1[nH]c(=N)sc1C=O | false | CCC1CC(C)CC1C1CC1CC | N=c1[nH]c(N2CC2)cs1 | 195.247 | 51.2429 | 0.74277 | 4 | 2 | 22 | 59.72 |
CC1CC(C2=CN=NS2)C1(O)C#C | C#CC1(O)C(C)CC1c1cnns1 | false | CCC1(C)C(C)CC1C1CCCC1 | c1nnsc1C1CCC1 | 194.259 | 50.2138 | 1.0258 | 4 | 1 | 23 | 46.01 |
CC(CO)N(C)C=CS(=O)(=O)NO | CC(CO)N(C)C=CS(=O)(=O)NO | true | CCC(C)C(C)CCC(C)(C)CC | 210.255 | 47.2928 | -0.9212 | 5 | 3 | 27 | 89.87 | |
OC1=C2CC3CNCCN3C2=CS1 | Oc1scc2c1CC1CNCCN21 | false | CC1CCC2C1CC1CCCCC12 | c1scc2c1CC1CNCCN21 | 196.275 | 53.6915 | 0.788 | 4 | 2 | 25 | 35.5 |
CCCOCC1=C(OC)SC(C)=C1 | CCCOCc1cc(C)sc1OC | false | CCCCCC1CC(C)CC1CC | c1ccsc1 | 200.303 | 55.555 | 2.99172 | 3 | 0 | 29 | 18.46 |
CON=COC=CC1=C(Cl)C=CS1 | CON=COC=Cc1sccc1Cl | false | CCCCCCCC1CCCC1C | c1ccsc1 | 217.677 | 54.949 | 2.9785 | 4 | 0 | 21 | 30.82 |
CC1=C2N=CON=C2N(S1)C1CC1 | CC1=C2N=CON=C2N(C2CC2)S1 | false | CC1CC(C2CC2)C2CCCCC12 | C1=NC2=CSN(C3CC3)C2=NO1 | 195.247 | 52.164 | 1.7161 | 5 | 0 | 22 | 37.19 |
COC1CNCC2=NSN=C2C=C1 | COC1C=Cc2nsnc2CNC1 | false | CCC1CCCC2CCCC2CC1 | C1=Cc2nsnc2CNCC1 | 197.263 | 51.4467 | 0.6695 | 5 | 1 | 24 | 47.04 |
ON=C1C=CC(Cl)=C(CC#N)N=C1 | N#CCc1ncc(=NO)ccc1Cl | false | CCCC1CCC(CC)CCC1C | N=c1ccccnc1 | 195.609 | 45.9135 | 1.09098 | 4 | 1 | 19 | 69.27 |
NC1=C(SN=C1C1CN1)C(=C)C#C | C#CC(=C)c1snc(C2CN2)c1N | false | CCC(C)C1CCC(C2CC2)C1C | c1cc(C2CN2)ns1 | 191.259 | 55.1371 | 1.016 | 4 | 2 | 22 | 60.85 |
CN(C)N1CC=CS(=O)(=O)CC1=N | CN(C)N1CC=CS(=O)(=O)CC1=N | true | CC(C)C1CCCC(C)(C)CC1C | N=C1CS(=O)(=O)C=CCN1 | 203.267 | 51.0465 | -0.31563 | 4 | 1 | 26 | 64.47 |
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