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 |
|---|---|---|---|---|---|---|---|---|---|---|---|
CCC(=N)N1C2CC2CN(C)C1=S | CCC(=N)N1C(=S)N(C)CC2CC21 | false | CCC(C)C1C(C)C(C)CC2CC21 | S=C1NCC2CC2N1 | 197.307 | 56.9797 | 1.29447 | 2 | 1 | 28 | 30.33 |
NN1CC(O)C2(CCCC2)NC1=S | NN1CC(O)C2(CCCC2)NC1=S | true | CC1CC(C)C2(CCCC2)CC1C | S=C1NCCC2(CCCC2)N1 | 201.295 | 53.8329 | -0.2761 | 3 | 3 | 28 | 61.52 |
C=CC1=CCNS(=O)(=O)NC(=S)N1 | C=CC1=CCNS(=O)(=O)NC(=S)N1 | true | CCC1CCCC(C)(C)CC(C)C1 | O=S1(=O)NCC=CNC(=S)N1 | 219.291 | 54.0719 | -0.6316 | 3 | 3 | 22 | 70.23 |
NCCCC1CNC2=C1NC(=N)S2 | N=c1[nH]c2c(s1)NCC2CCCN | false | CCCCC1CCC2CC(C)CC12 | N=c1[nH]c2c(s1)NCC2 | 198.295 | 54.0435 | 0.80367 | 4 | 4 | 27 | 77.69 |
CCC1=CCN=CN(N)C(=S)N1C | CCC1=CCN=CN(N)C(=S)N1C | true | CCC1CCCCC(C)C(C)C1C | S=C1NC=CCN=CN1 | 198.295 | 58.1204 | 0.7146 | 3 | 1 | 27 | 44.86 |
CC1C2N=CNC(=S)N(C)C(=O)C12 | CC1C2N=CNC(=S)N(C)C(=O)C12 | true | CC1CCCC2C(C)C2C(C)C1C | O=C1NC(=S)NC=NC2CC12 | 197.263 | 53.4377 | -0.0043 | 3 | 1 | 24 | 44.7 |
CC(O)C1(CCC=CO1)S(O)(=O)=O | CC(O)C1(S(=O)(=O)O)CCC=CO1 | false | CC(C)C1(C(C)(C)C)CCCCC1 | C1=COCCC1 | 208.235 | 45.4194 | 0.2754 | 4 | 2 | 25 | 83.83 |
C=C1CC2(CO1)NC2C1=NSC=C1 | C=C1CC2(CO1)NC2c1ccsn1 | false | CC1CCC2(C1)CC2C1CCCC1 | C=C1CC2(CO1)NC2c1ccsn1 | 194.259 | 50.4307 | 1.4602 | 4 | 1 | 23 | 44.06 |
CC1(O)CC(NC(N)=S)C1(N)C=C | C=CC1(N)C(NC(N)=S)CC1(C)O | false | CCC1(C)C(CC(C)C)CC1(C)C | C1CCC1 | 201.295 | 56.0653 | -0.7736 | 3 | 4 | 28 | 84.3 |
CC1C(=N)N(C)S(=O)(=O)C(=C)C1=O | C=C1C(=O)C(C)C(=N)N(C)S1(=O)=O | false | CC1C(C)C(C)C(C)(C)C(C)C1C | C=C1C(=O)CC(=N)NS1(=O)=O | 202.235 | 47.7205 | -0.04223 | 4 | 1 | 23 | 78.3 |
CCN1C(=N)C2NC(C1=O)S2(=O)=O | CCN1C(=N)C2NC(C1=O)S2(=O)=O | true | CCC1C(C)C2CC(C1C)C2(C)C | N=C1NC(=O)C2NC1S2(=O)=O | 203.223 | 44.7452 | -1.50403 | 5 | 2 | 22 | 90.33 |
CC1=CC=C(OC2CNCC=C2)S1 | Cc1ccc(OC2C=CCNC2)s1 | false | CC1CCC(CC2CCCCC2)C1 | C1=CC(Oc2cccs2)CNC1 | 195.287 | 55.4817 | 1.96332 | 3 | 1 | 26 | 21.26 |
CC12NC3CC1C1=CSC(N)=C1C23 | CC12NC3CC1c1csc(N)c1C32 | false | CC1CCC2C1C1C3CC2C1(C)C3 | c1scc2c1C1CC3NC1C23 | 192.287 | 54.1591 | 1.6453 | 3 | 2 | 25 | 38.05 |
CC(=C)C1CC1N1SC(=O)C=C1N | C=C(C)C1CC1n1sc(=O)cc1N | false | CC1CC(C)C(C2CC2C(C)C)C1 | O=c1ccn(C2CC2)s1 | 196.275 | 54.9494 | 1.6291 | 4 | 1 | 25 | 48.02 |
ClC1=CN(C=C1)C1=NN=COCO1 | Clc1ccn(C2=NN=COCO2)c1 | false | CC1CCC(C2CCCCCC2)C1 | C1=NN=C(n2cccc2)OCO1 | 199.597 | 47.804 | 1.2932 | 5 | 0 | 19 | 48.11 |
CC12CC(C)(C#N)C1S(=O)(=O)CC2 | CC1(C#N)CC2(C)CCS(=O)(=O)C12 | false | CCC1(C)CC2(C)CCC(C)(C)C12 | O=S1(=O)CCC2CCC21 | 199.275 | 48.6358 | 1.11338 | 3 | 0 | 26 | 57.93 |
NC1CNS(=O)(=O)OCC(O)C#C1 | NC1C#CC(O)COS(=O)(=O)NC1 | false | CC1CCC(C)CCC(C)(C)CC1 | O=S1(=O)NCCC#CCCO1 | 206.223 | 44.6327 | -2.4574 | 5 | 3 | 23 | 101.65 |
CC(C#CC#N)C1=C(O)C(O)=CS1 | CC(C#CC#N)c1scc(O)c1O | false | CCCCC(C)C1CCC(C)C1C | c1ccsc1 | 193.227 | 49.4526 | 1.78978 | 4 | 2 | 20 | 64.25 |
OCC1CC2COS(=O)(=O)CC2C1 | O=S1(=O)CC2CC(CO)CC2CO1 | false | CCC1CC2CCC(C)(C)CC2C1 | O=S1(=O)CC2CCCC2CO1 | 206.263 | 46.5286 | -0.0189 | 4 | 1 | 27 | 63.6 |
CC(=C)N1OC2CCCC2NC1=S | C=C(C)N1OC2CCCC2NC1=S | false | CC(C)C1CC2CCCC2CC1C | S=C1NOC2CCCC2N1 | 198.291 | 54.8987 | 1.5628 | 2 | 1 | 27 | 24.5 |
CCN=C1C=NSN1C(=N)COC | CCN=c1cnsn1C(=N)COC | false | CCCC(C)C1CCCC1CCC | N=c1cns[nH]1 | 200.267 | 51.2087 | 0.33697 | 6 | 1 | 25 | 63.26 |
CC1ON=COCC(=CN)S1(=O)=O | CC1ON=COCC(=CN)S1(=O)=O | true | CCC1CCCCCC(C)C1(C)C | C=C1COC=NOCS1(=O)=O | 206.223 | 46.1812 | -0.4626 | 6 | 1 | 23 | 90.98 |
CC#CC=C1CC2NC(=S)NC2C1 | CC#CC=C1CC2NC(=S)NC2C1 | true | CCCCC1CC2CC(C)CC2C1 | C=C1CC2NC(=S)NC2C1 | 192.287 | 57.2124 | 0.9448 | 1 | 2 | 25 | 24.06 |
CCNN1C(C)C(C=C)=CS1(=O)=O | C=CC1=CS(=O)(=O)N(NCC)C1C | false | CCCC1C(C)C(CC)CC1(C)C | O=S1(=O)C=CCN1 | 202.279 | 52.1775 | 0.6147 | 3 | 1 | 27 | 49.41 |
C=CCC1CC(=N)NN=CS1(=O)=O | C=CCC1CC(=N)NN=CS1(=O)=O | true | CCCC1CC(C)CCCC1(C)C | N=C1CCS(=O)(=O)C=NN1 | 201.251 | 51.4932 | 0.25977 | 4 | 2 | 24 | 82.38 |
CC1(CCO)CNNS(=O)(=O)C1O | CC1(CCO)CNNS(=O)(=O)C1O | true | CCCC1(C)CCCC(C)(C)C1C | O=S1(=O)CCCNN1 | 210.255 | 45.8748 | -1.8689 | 5 | 4 | 27 | 98.66 |
CCC=CS(=O)(=O)CC(C)=NOC | CCC=CS(=O)(=O)CC(C)=NOC | true | CCCCC(C)(C)CC(C)CCC | 205.279 | 53.3358 | 1.3472 | 4 | 0 | 28 | 55.73 | |
CC12C3CC3OC1CC1=C2SC=C1 | CC12c3sccc3CC1OC1CC12 | false | CC12C(CC3CCCC31)CC1CC12 | c1cc2c(s1)C1C(C2)OC2CC21 | 192.283 | 52.143 | 2.3492 | 2 | 0 | 25 | 9.23 |
NCCNCCC(O)C1=CSC=C1 | NCCNCCC(O)c1ccsc1 | false | CCCCCCC(C)C1CCCC1 | c1ccsc1 | 200.307 | 55.8199 | 0.7199 | 4 | 3 | 29 | 58.28 |
CN1C=CC=CC(=C)N=CNC1=S | C=C1C=CC=CN(C)C(=S)NC=N1 | false | CC1CCCCC(C)C(C)CCC1 | C=C1C=CC=CNC(=S)NC=N1 | 193.275 | 59.4087 | 1.4182 | 2 | 1 | 24 | 27.63 |
CC(NC(N)=S)C=CN(C=N)C=O | CC(C=CN(C=N)C=O)NC(N)=S | false | CCC(CC)CCC(C)CC(C)C | 200.267 | 55.2098 | -0.21273 | 3 | 3 | 25 | 82.21 | |
CN1C2CS(=O)(=O)C(C12)S(C)(=O)=O | CN1C2CS(=O)(=O)C(S(C)(=O)=O)C21 | false | CC1C2CC(C)(C)C(C(C)(C)C)C12 | O=S1(=O)CC2NC2C1 | 225.291 | 47.7576 | -1.5319 | 5 | 0 | 24 | 71.29 |
C(CC1=C(N=NS1)C1CN1)N1CC1 | C(CN1CC1)c1snnc1C1CN1 | false | C1CC(CCC2CC2)C(C2CC2)C1 | C(CN1CC1)c1snnc1C1CN1 | 196.279 | 50.7967 | 0.0405 | 5 | 1 | 25 | 50.73 |
NN1C(CC=C)C2=NCCN2C1=S | C=CCC1C2=NCCN2C(=S)N1N | false | CCCC1C(C)C(C)C2CCCC12 | S=C1NCC2=NCCN12 | 196.279 | 56.2344 | 0.1194 | 3 | 1 | 25 | 44.86 |
CCC1NN(C=O)C(C)=NS1(=O)=O | CCC1NN(C=O)C(C)=NS1(=O)=O | true | CCC1CC(CC)C(C)(C)CC1C | O=S1(=O)CNNC=N1 | 205.239 | 47.1465 | -0.5527 | 4 | 1 | 24 | 78.84 |
CC1=C2NC=C(O)C2=C(OC=C)S1 | C=COc1sc(C)c2[nH]cc(O)c12 | false | CCCC1CC(C)C2CCC(C)C12 | c1cc2cscc2[nH]1 | 195.243 | 53.4025 | 2.76572 | 3 | 2 | 22 | 45.25 |
CC#CCC=COC1=CSN=C1N | CC#CCC=COc1csnc1N | false | CCCCCCCC1CCCC1C | c1cnsc1 | 194.259 | 54.3614 | 2.0312 | 4 | 1 | 23 | 48.14 |
OC1=C2NC(=O)C1=C(Cl)C=C2C#C | C#Cc1cc(Cl)c2c(O)c1NC2=O | false | CCC1CC(C)C2C(C)CC1C2C | O=C1Nc2cccc1c2 | 193.589 | 49.005 | 1.5926 | 2 | 2 | 17 | 49.33 |
CC1C2NC3C1C2C(N)=CS3(=O)=O | CC1C2NC3C1C2C(N)=CS3(=O)=O | true | CC1CC(C)(C)C2CC3C(C)C2C13 | O=S1(=O)C=CC2C3CC2C1N3 | 200.263 | 48.0459 | -0.6051 | 4 | 2 | 25 | 72.19 |
CC(C)C1NC1C1=C(O)N=C(C)S1 | Cc1nc(O)c(C2NC2C(C)C)s1 | false | CC1CC(C)C(C2CC2C(C)C)C1 | c1ncc(C2CN2)s1 | 198.291 | 53.0185 | 1.82602 | 4 | 2 | 27 | 55.06 |
CC1(CC1N)C(O)C1=CNC(=O)S1 | CC1(C(O)c2c[nH]c(=O)s2)CC1N | false | CC1CCC(C(C)C2(C)CC2C)C1 | O=c1[nH]cc(CC2CC2)s1 | 200.263 | 50.5989 | 0.2071 | 4 | 3 | 25 | 79.11 |
CNCCC=CC1=C(C)SC(C)=C1 | CNCCC=Cc1cc(C)sc1C | false | CCCCCCC1CC(C)CC1C | c1ccsc1 | 195.331 | 61.3707 | 2.98764 | 2 | 1 | 30 | 12.03 |
ON=C1CC=CC2C1=CNS2(=O)=O | O=S1(=O)NC=C2C(=NO)CC=CC21 | false | CCC1CCCC2C1CCC2(C)C | N=C1CC=CC2C1=CNS2(=O)=O | 200.219 | 46.905 | -0.038 | 4 | 2 | 21 | 78.76 |
COS(=O)(=O)C=C1C=C(C)CC1N | COS(=O)(=O)C=C1C=C(C)CC1N | true | CCC(C)(C)CC1CC(C)CC1C | C=C1C=CCC1 | 203.263 | 50.3612 | 0.5238 | 4 | 1 | 26 | 69.39 |
CC1C(C=C)C=CC1(C)S(O)(=O)=O | C=CC1C=CC(C)(S(=O)(=O)O)C1C | false | CCC1CCC(C)(C(C)(C)C)C1C | C1=CCCC1 | 202.275 | 51.9446 | 1.641 | 2 | 1 | 27 | 54.37 |
CC(C=O)C1=C(N)OC2=C1N=CS2 | CC(C=O)c1c(N)oc2scnc12 | false | CCC(C)C1C(C)CC2CCCC21 | c1cc2ncsc2o1 | 196.231 | 50.7774 | 1.7739 | 5 | 1 | 21 | 69.12 |
CC1(C)CCOC2CCC1S2(=O)=O | CC1(C)CCOC2CCC1S2(=O)=O | true | CC1(C)CCCC2CCC1C2(C)C | O=S1(=O)C2CCCOC1CC2 | 204.291 | 50.0798 | 1.3362 | 3 | 0 | 29 | 43.37 |
C=CS(=O)(=O)C(C=O)=CNCC#N | C=CS(=O)(=O)C(C=O)=CNCC#N | true | CCCCCC(CC)C(C)(C)CC | 200.219 | 46.8795 | -0.30182 | 5 | 1 | 21 | 87.03 | |
C=CC12CS(=O)(=O)C1OC(O2)C#C | C#CC1OC2C(C=C)(CS2(=O)=O)O1 | false | CCC1CC2C(C)(C)CC2(CC)C1 | O=S1(=O)CC2OCOC21 | 200.215 | 45.2938 | -0.3282 | 4 | 0 | 21 | 52.6 |
OC(C=C)S(=O)(=O)C1=NC(=N)NO1 | C=CC(O)S(=O)(=O)c1nc(=N)[nH]o1 | false | CCC(C)C(C)(C)C1CCC(C)C1 | N=c1nco[nH]1 | 205.195 | 40.098 | -1.23973 | 6 | 3 | 20 | 120.04 |
NC1(C=CCC11CNC(=S)N1)C#C | C#CC1(N)C=CCC12CNC(=S)N2 | false | CCC1(C)CCCC12CCC(C)C2 | S=C1NCC2(CC=CC2)N1 | 193.275 | 55.9758 | -0.5065 | 2 | 3 | 24 | 50.08 |
CC1CC(NS(C)(=O)=O)=CC=NO1 | CC1CC(NS(C)(=O)=O)=CC=NO1 | true | CC1CCCCC(CC(C)(C)C)C1 | C1=CCCON=C1 | 204.251 | 49.7185 | 0.2141 | 4 | 1 | 25 | 67.76 |
ON1CC2(CN2C(=O)S1(=O)=O)C=C | C=CC12CN1C(=O)S(=O)(=O)N(O)C2 | false | CCC12CC1C(C)C(C)(C)C(C)C2 | O=C1N2CC2CNS1(=O)=O | 204.207 | 42.4423 | -0.6186 | 4 | 1 | 21 | 77.69 |
NC(NC1=CSC=N1)=C(C#N)C#N | N#CC(C#N)=C(N)Nc1cscn1 | false | CCC(CC)C(C)CC1CCCC1 | c1cscn1 | 191.219 | 48.1761 | 0.77246 | 6 | 2 | 18 | 98.52 |
ON1C(CN2CC2)CC(=C)S1(=O)=O | C=C1CC(CN2CC2)N(O)S1(=O)=O | false | CC1CC(CC2CC2)C(C)C1(C)C | C=C1CC(CN2CC2)NS1(=O)=O | 204.251 | 46.5303 | -0.391 | 4 | 1 | 25 | 60.62 |
CON=CS(=O)(=O)NC1CCC1N | CON=CS(=O)(=O)NC1CCC1N | true | CCCCC(C)(C)CC1CCC1C | C1CCC1 | 207.255 | 48.5539 | -1.0148 | 5 | 2 | 26 | 93.78 |
CNCC1=CC(=O)N(C)C(=S)NN1 | CNCC1=CC(=O)N(C)C(=S)NN1 | true | CCCC1CCC(C)C(C)C(C)C1 | O=C1C=CNNC(=S)N1 | 200.267 | 53.6491 | -1.0592 | 4 | 3 | 25 | 56.4 |
CC=CN1C=C(SC1=NO)C(C)N | CC=Cn1cc(C(C)N)sc1=NO | false | CCCC1CC(C(C)C)CC1CC | N=c1[nH]ccs1 | 199.279 | 53.2649 | 1.3498 | 5 | 2 | 26 | 63.54 |
CCC1(C2NN=CC12)C1=CSN=C1 | CCC1(c2cnsc2)C2C=NNC21 | false | CCC1(C2CCCC2)C2CCCC21 | C1=NNC2C1C2c1cnsc1 | 193.275 | 52.9887 | 1.3783 | 4 | 1 | 24 | 37.28 |
COC12OCCC1C1CC2S1(=O)=O | COC12OCCC1C1CC2S1(=O)=O | true | CCC12CCCC1C1CC2C1(C)C | O=S1(=O)C2CC1C1OCCC12 | 204.247 | 44.9118 | -0.0651 | 4 | 0 | 25 | 52.6 |
CC1(CCN)C2OC2C2=NSN=C12 | CC1(CCN)c2nsnc2C2OC21 | false | CCCC1(C)C2CCCC2C2CC21 | C1c2nsnc2C2OC12 | 197.263 | 48.5464 | 0.5981 | 5 | 1 | 24 | 64.33 |
CN1NC2=C(SC=N2)C(C=O)N=C1 | CN1C=NC(C=O)c2scnc2N1 | false | CCC1CCC(C)CC2CCCC12 | C1=NCc2scnc2NN1 | 196.235 | 50.7967 | 0.6837 | 6 | 1 | 21 | 57.59 |
N=CNC1CNS(=O)(=O)OC1C=O | N=CNC1CNS(=O)(=O)OC1C=O | true | CCCC1CCC(C)(C)CC1CC | O=S1(=O)NCCCO1 | 207.211 | 43.5669 | -2.01623 | 5 | 3 | 22 | 108.35 |
CCS(=O)(=O)C(=O)OC1(C)COC1 | CCS(=O)(=O)C(=O)OC1(C)COC1 | true | CCC(C)(C)C(C)CC1(C)CCC1 | C1COC1 | 208.235 | 45.1658 | 0.3466 | 5 | 0 | 25 | 69.67 |
NC1C(NC2=C1NSC2=O)C1CC1 | NC1c2[nH]sc(=O)c2NC1C1CC1 | false | CC1CCC2C(C)C(C3CC3)CC12 | O=c1s[nH]c2c1NC(C1CC1)C2 | 197.263 | 52.0028 | 0.6403 | 4 | 3 | 24 | 70.91 |
NCC1CCC(O)C2=C(C1)C=NS2 | NCC1CCC(O)c2sncc2C1 | false | CCC1CCC(C)C2CCCC2C1 | c1nsc2c1CCCCC2 | 198.291 | 52.5562 | 1.0877 | 4 | 2 | 27 | 59.14 |
CN=C1NCS(=O)(=O)N1NC1CC1 | CN=C1NCS(=O)(=O)N1NC1CC1 | true | CCC1CCC(C)(C)C1CC1CC1 | N=C1NCS(=O)(=O)N1NC1CC1 | 204.255 | 48.2782 | -1.1683 | 4 | 2 | 25 | 73.8 |
NN1CCC(CO)=CC(=N)NC1=S | N=C1C=C(CO)CCN(N)C(=S)N1 | false | CCC1CCC(C)C(C)CC(C)C1 | N=C1C=CCCNC(=S)N1 | 200.267 | 54.1396 | -0.66373 | 4 | 4 | 25 | 85.37 |
CC1=NSC2=C1C(N)C(=O)N2C=O | Cc1nsc2c1C(N)C(=O)N2C=O | false | CCC1C(C)C(C)C2C(C)CCC12 | O=C1Cc2cnsc2N1 | 197.219 | 47.3294 | -0.04568 | 5 | 1 | 20 | 76.29 |
CC1NCC(OC2=NSC=C2)C=C1 | CC1C=CC(Oc2ccsn2)CN1 | false | CC1CCC(CC2CCCC2)CC1 | C1=CC(Oc2ccsn2)CNC1 | 196.275 | 53.1347 | 1.4384 | 4 | 1 | 25 | 34.15 |
COC(CC1CCNS1(=O)=O)OC | COC(CC1CCNS1(=O)=O)OC | true | CCC(CC)CC1CCCC1(C)C | O=S1(=O)CCCN1 | 209.267 | 47.7505 | -0.3129 | 4 | 1 | 28 | 64.63 |
CCC1=CC2=CSC(C(C)N)=C2N1 | CCc1cc2csc(C(C)N)c2[nH]1 | false | CCC1CC2CCC(C(C)C)C2C1 | c1cc2cscc2[nH]1 | 194.303 | 58.1561 | 2.8115 | 2 | 2 | 27 | 41.81 |
CC1=C(O)SC=C1OCC=NN=C | C=NN=CCOc1csc(O)c1C | false | CCCCCCC1CCC(C)C1C | c1ccsc1 | 198.247 | 54.2568 | 1.82732 | 5 | 1 | 23 | 54.18 |
CNC(=S)NC1=NC2=C(CNC2)C1 | CNC(=S)NC1=NC2=C(CNC2)C1 | true | CCC(C)CC1CC2CCCC2C1 | C1=NC2=C(C1)CNC2 | 196.279 | 56.7411 | -0.2602 | 3 | 3 | 25 | 48.45 |
CC1C2(N)CCNC(=S)N(C)C12C | CC1C2(N)CCNC(=S)N(C)C12C | true | CC1CCCC2(C)C(C)C2(C)C1C | S=C1NCCC2CC2N1 | 199.323 | 57.4681 | 0.3023 | 2 | 2 | 30 | 41.29 |
CS(=O)(=O)C1=CNC(=O)C2CC1O2 | CS(=O)(=O)C1=CNC(=O)C2CC1O2 | true | CC1CCC(C(C)(C)C)C2CC1C2 | O=C1NC=CC2CC1O2 | 203.219 | 44.3475 | -0.8403 | 4 | 1 | 22 | 72.47 |
CC1(CC=O)OS(=O)(=O)C2(O)CC12 | CC1(CC=O)OS(=O)(=O)C2(O)CC12 | true | CCCC1(C)CC(C)(C)C2(C)CC12 | O=S1(=O)OCC2CC21 | 206.219 | 42.1476 | -0.5974 | 5 | 1 | 23 | 80.67 |
C=C1OC2CC3OCCC23S1(=O)=O | C=C1OC2CC3OCCC32S1(=O)=O | false | CC1CC2CC3CCCC32C1(C)C | C=C1OC2CC3OCCC32S1(=O)=O | 202.231 | 44.6378 | 0.2026 | 4 | 0 | 23 | 52.6 |
CNNC=CC1=C(NC)C=C(C)S1 | CNNC=Cc1sc(C)cc1NC | false | CCCCCC1CC(C)CC1CC | c1ccsc1 | 197.307 | 59.8321 | 1.79292 | 4 | 3 | 28 | 36.09 |
CC1CC2=C(C1)C1=C(SC=C1O)S2 | CC1Cc2sc3scc(O)c3c2C1 | false | CC1CC2CC3CCC(C)C3C2C1 | c1cc2c3c(sc2s1)CCC3 | 210.323 | 57.9388 | 3.4031 | 3 | 1 | 23 | 20.23 |
CS(=O)(=O)C#CCC#CC(=C)C#C | C#CC(=C)C#CCC#CS(C)(=O)=O | false | CCC(C)CCCCCC(C)(C)C | 192.239 | 52.9858 | 0.5748 | 2 | 0 | 21 | 34.14 | |
NN1C=COC(CC2CN2)S1(=O)=O | NN1C=COC(CC2CN2)S1(=O)=O | true | CC1CCCC(CC2CC2)C1(C)C | O=S1(=O)NC=COC1CC1CN1 | 205.239 | 45.3669 | -1.3187 | 5 | 2 | 24 | 94.57 |
CN(C1CC1(C)C)C1=NNC(=N)S1 | CN(c1n[nH]c(=N)s1)C1CC1(C)C | false | CC1CCC(C(C)C2CC2(C)C)C1 | N=c1[nH]nc(NC2CC2)s1 | 198.295 | 52.9084 | 1.18537 | 4 | 2 | 27 | 55.77 |
CC1(C)C=NOC(=O)CCS1(=O)=O | CC1(C)C=NOC(=O)CCS1(=O)=O | true | CC1CCCC(C)(C)C(C)(C)CC1 | O=C1CCS(=O)(=O)CC=NO1 | 205.235 | 47.0668 | 0.1125 | 5 | 0 | 24 | 72.8 |
CNS(=O)(=O)C=CC1C2COCC12 | CNS(=O)(=O)C=CC1C2COCC12 | true | CCC(C)(C)CCC1C2CCCC21 | C1OCC2CC12 | 203.263 | 48.4085 | -0.0583 | 3 | 1 | 26 | 55.4 |
CC#CC1=CCC2C3NC(=S)NC123 | CC#CC1=CCC2C3NC(=S)NC123 | true | CCCC1CCC2C3CC(C)CC123 | S=C1NC2C3CC=CC32N1 | 190.271 | 55.0284 | 0.5547 | 1 | 2 | 23 | 24.06 |
CNC(=N)N1CC1(C)S(=O)(=O)NC | CNC(=N)N1CC1(C)S(=O)(=O)NC | true | CCC(C)C1CC1(C)C(C)(C)CC | C1CN1 | 206.271 | 49.8769 | -1.27843 | 3 | 3 | 27 | 85.06 |
OCC1CNC2=CSC(O)=C2C1=C | C=C1c2c(csc2O)NCC1CO | false | CCC1CCC2CCC(C)C2C1C | C=C1CCNc2cscc21 | 197.259 | 54.0833 | 1.5009 | 4 | 3 | 24 | 52.49 |
CN=C1N=CSN1C1CCCC1=O | CN=c1ncsn1C1CCCC1=O | false | CCC1CCCC1C1CCCC1C | N=c1ncsn1C1CCCC1=O | 197.263 | 49.486 | 0.7692 | 5 | 0 | 24 | 47.25 |
CC12OC3C1CC1C3OS(=O)(=O)C21 | CC12OC3C4OS(=O)(=O)C1C4CC32 | false | CC1(C)CC2C3CC4(C)C3CC2C14 | O=S1(=O)OC2C3CC4C2OC4C31 | 202.231 | 42.4558 | -0.1092 | 4 | 0 | 23 | 52.6 |
CCC(=O)CC#CC1=C(C)SC=N1 | CCC(=O)CC#Cc1ncsc1C | false | CCC(C)CCCC1CCCC1C | c1cscn1 | 193.271 | 53.644 | 2.17222 | 3 | 0 | 24 | 29.96 |
CNC(CC1=C(N)C=C(C)S1)C=O | CNC(C=O)Cc1sc(C)cc1N | false | CCC(CC)CC1CC(C)CC1C | c1ccsc1 | 198.291 | 56.0841 | 0.96812 | 4 | 2 | 27 | 55.12 |
CC(N)C=CN(C(N)=S)C(=C)CO | C=C(CO)N(C=CC(C)N)C(N)=S | false | CCC(C)C(CCC(C)C)C(C)C | 201.295 | 57.6396 | -0.1011 | 3 | 3 | 28 | 75.51 | |
CC(C)C1=C(C=CS1)C1OCC=C1 | CC(C)c1sccc1C1C=CCO1 | false | CC(C)C1CCCC1C1CCCC1 | C1=CC(c2ccsc2)OC1 | 194.299 | 56.241 | 3.499 | 2 | 0 | 27 | 9.23 |
CNC(=S)NC=C1CC(O)C(=O)N1 | CNC(=S)NC=C1CC(O)C(=O)N1 | true | CCC(C)CCC1CC(C)C(C)C1 | C=C1CCC(=O)N1 | 201.251 | 51.6429 | -1.1975 | 3 | 4 | 24 | 73.39 |
CC1=CCC(O)C1N1N=CSC1=N | CC1=CCC(O)C1n1ncsc1=N | false | CC1CCCC1C1C(C)CCC1C | N=c1scnn1C1C=CCC1 | 197.263 | 49.3765 | 0.67607 | 5 | 2 | 24 | 61.9 |
ClC1=C2C(C#C)C(=C)C=CN2N=C1 | C#CC1C(=C)C=Cn2ncc(Cl)c21 | false | CCC1C(C)CCC2CCC(C)C21 | C=C1C=Cn2nccc2C1 | 190.633 | 53.281 | 2.2938 | 2 | 0 | 20 | 17.82 |
CC12CC(C1)C1=CNS(=O)(=O)C21O | CC12CC(C1)C1=CNS(=O)(=O)C12O | false | CC1(C)CCC2C3CC(C)(C3)C21C | O=S1(=O)NC=C2C3CC(C3)C21 | 201.247 | 45.9193 | -0.0782 | 3 | 2 | 24 | 66.4 |
CN(C=O)N1CC2=CSC(O)=C2C1 | CN(C=O)N1Cc2csc(O)c2C1 | false | CCC(C)C1CC2CCC(C)C2C1 | c1scc2c1CNC2 | 198.247 | 49.0578 | 0.7725 | 4 | 1 | 23 | 43.78 |
CNC(=NC)C1(C)CNS(=O)(=O)O1 | CN=C(NC)C1(C)CNS(=O)(=O)O1 | false | CCC(CC)C1(C)CCC(C)(C)C1 | O=S1(=O)NCCO1 | 207.255 | 48.8312 | -1.1426 | 4 | 2 | 26 | 79.79 |
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